+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD 2013/1 MACROMOLECULAR DIRECT AND PATTERSON METHODS + + Copyright(c) George M. Sheldrick 2000-2013 Multi-CPU version + + P212121_elastase_fa started at 18:01:08 on 19 Dec 2020 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 threads running in parallel on 12 CPUs Read instructions and process reflection data ============================================= SHEL dmax 999.00 dmin 1.90 MIND mdis -1.500 mdeq -0.100 FRES res 2.5 SEED nrand 1 PATS np 100 npt 99999 nf 5 PSMF pres 2.5 psfac 0.340 FIND na 15 ncy 20 DSUL nss 0 dss 2.030 TANG ftan -0.900 fex 0.400 NTPR ntpr 100 SKIP min2 0.0 ESEL Emin 1.500 I/sigI 0.500 WEED fro 0.000 CCWT g 0.010 WEAK wwk 1.000 MAGI wd 0.000 d1 5.200 d2 6.500 NCS ncs 0 wn 5.000 tol 0.500 NTRY ntry 100 =============================================================================== 14865 unique data with d > 1.90A, mean(I/sigma) = 0.68, mean|E^2-1| = 0.957 1864 E > 1.500, average of 99.4 TPR for each phase, = 0.550 =============================================================================== Try 1, CPU 1, CC All/Weak 11.3 / 3.4, CFOM 14.8, best 14.8, PATFOM 2.03 Try 2, CPU 2, CC All/Weak 10.3 / 2.2, CFOM 12.4, best 14.8, PATFOM 2.26 Try 3, CPU 8, CC All/Weak 11.8 / 2.1, CFOM 14.0, best 14.8, PATFOM 2.35 Try 4, CPU10, CC All/Weak 13.3 / 3.9, CFOM 17.2, best 17.2, PATFOM 2.72 Try 5, CPU 5, CC All/Weak 11.7 / 3.1, CFOM 14.8, best 17.2, PATFOM 2.05 Try 6, CPU 9, CC All/Weak 11.9 / 3.1, CFOM 15.0, best 55.8, PATFOM 2.43 Try 7, CPU 3, CC All/Weak 35.8 / 20.0, CFOM 55.8, best 55.8, PATFOM 7.51 Try 8, CPU12, CC All/Weak 10.8 / -0.5, CFOM 10.3, best 55.8, PATFOM 2.25 Try 9, CPU 7, CC All/Weak 34.8 / 18.5, CFOM 53.3, best 55.8, PATFOM 7.64 Try 10, CPU11, CC All/Weak 15.1 / 5.1, CFOM 20.1, best 55.8, PATFOM 2.74 Try 11, CPU 6, CC All/Weak 34.8 / 18.5, CFOM 53.3, best 55.8, PATFOM 7.60 Try 12, CPU 4, CC All/Weak 35.0 / 19.3, CFOM 54.4, best 55.8, PATFOM 7.31 Try 13, CPU 1, CC All/Weak 14.6 / 3.5, CFOM 18.0, best 55.8, PATFOM 1.93 Try 14, CPU 2, CC All/Weak 11.9 / 1.6, CFOM 13.5, best 55.8, PATFOM 2.41 Try 15, CPU 8, CC All/Weak 11.6 / 1.7, CFOM 13.2, best 55.8, PATFOM 2.22 Try 16, CPU10, CC All/Weak 11.5 / 1.9, CFOM 13.4, best 55.8, PATFOM 2.20 Try 17, CPU 3, CC All/Weak 18.9 / 7.5, CFOM 26.4, best 55.8, PATFOM 2.48 Try 18, CPU 9, CC All/Weak 34.6 / 18.6, CFOM 53.3, best 55.8, PATFOM 7.96 Try 19, CPU12, CC All/Weak 12.1 / 2.8, CFOM 14.9, best 55.8, PATFOM 2.27 Try 20, CPU 7, CC All/Weak 11.6 / 3.1, CFOM 14.7, best 55.8, PATFOM 2.10 Try 21, CPU11, CC All/Weak 9.8 / 1.6, CFOM 11.4, best 55.8, PATFOM 2.01 Try 22, CPU 5, CC All/Weak 11.5 / 1.7, CFOM 13.1, best 55.8, PATFOM 2.13 Try 23, CPU 4, CC All/Weak 11.6 / 2.3, CFOM 13.9, best 55.8, PATFOM 2.25 Try 24, CPU 6, CC All/Weak 11.6 / 2.1, CFOM 13.7, best 55.8, PATFOM 2.21 Try 25, CPU 1, CC All/Weak 35.2 / 19.3, CFOM 54.5, best 55.8, PATFOM 7.70 Try 26, CPU 2, CC All/Weak 12.1 / 2.1, CFOM 14.2, best 55.8, PATFOM 2.59 Try 27, CPU 8, CC All/Weak 34.9 / 18.9, CFOM 53.8, best 55.8, PATFOM 7.78 Try 28, CPU10, CC All/Weak 12.1 / 3.9, CFOM 15.9, best 55.8, PATFOM 2.03 Try 29, CPU12, CC All/Weak 35.2 / 19.0, CFOM 54.2, best 55.8, PATFOM 7.69 Try 30, CPU 3, CC All/Weak 11.3 / 4.1, CFOM 15.4, best 55.8, PATFOM 2.75 Try 31, CPU11, CC All/Weak 12.7 / 1.7, CFOM 14.4, best 55.8, PATFOM 2.81 Try 32, CPU 9, CC All/Weak 34.9 / 19.0, CFOM 53.9, best 55.8, PATFOM 7.60 Try 33, CPU 4, CC All/Weak 34.9 / 18.9, CFOM 53.8, best 55.8, PATFOM 7.68 Try 34, CPU 7, CC All/Weak 11.8 / 2.5, CFOM 14.2, best 55.8, PATFOM 2.78 Try 35, CPU 6, CC All/Weak 34.5 / 18.4, CFOM 53.0, best 55.8, PATFOM 7.46 Try 36, CPU 5, CC All/Weak 34.9 / 18.9, CFOM 53.8, best 55.8, PATFOM 7.51 Try 37, CPU 1, CC All/Weak 35.4 / 19.7, CFOM 55.1, best 55.8, PATFOM 7.64 Try 38, CPU 2, CC All/Weak 14.9 / 4.5, CFOM 19.4, best 55.8, PATFOM 2.29 Try 39, CPU 8, CC All/Weak 12.2 / 3.2, CFOM 15.3, best 55.8, PATFOM 2.37 Try 40, CPU10, CC All/Weak 12.9 / 3.4, CFOM 16.3, best 55.8, PATFOM 2.07 Try 41, CPU12, CC All/Weak 10.3 / 1.5, CFOM 11.8, best 55.8, PATFOM 1.86 Try 42, CPU 3, CC All/Weak 13.7 / 2.7, CFOM 16.4, best 55.8, PATFOM 2.65 Try 43, CPU11, CC All/Weak 12.3 / 3.0, CFOM 15.3, best 55.8, PATFOM 2.27 Try 44, CPU 4, CC All/Weak 12.5 / 3.2, CFOM 15.7, best 55.8, PATFOM 3.05 Try 45, CPU 9, CC All/Weak 11.7 / 3.1, CFOM 14.8, best 55.8, PATFOM 2.05 Try 46, CPU 7, CC All/Weak 10.2 / 2.1, CFOM 12.3, best 55.8, PATFOM 2.19 Try 47, CPU 6, CC All/Weak 11.3 / 4.2, CFOM 15.5, best 55.8, PATFOM 2.29 Try 48, CPU 5, CC All/Weak 24.4 / 10.5, CFOM 34.9, best 55.8, PATFOM 5.11 Try 49, CPU 1, CC All/Weak 12.4 / 3.0, CFOM 15.4, best 55.8, PATFOM 2.42 Try 50, CPU 2, CC All/Weak 11.2 / 2.5, CFOM 13.7, best 55.8, PATFOM 2.43 Try 51, CPU10, CC All/Weak 10.2 / 2.4, CFOM 12.5, best 55.8, PATFOM 1.94 Try 52, CPU 8, CC All/Weak 31.9 / 16.6, CFOM 48.5, best 55.8, PATFOM 6.98 Try 53, CPU12, CC All/Weak 12.9 / 5.1, CFOM 18.0, best 55.8, PATFOM 2.60 Try 54, CPU 3, CC All/Weak 10.5 / 2.0, CFOM 12.5, best 55.8, PATFOM 1.94 Try 55, CPU11, CC All/Weak 11.2 / 2.6, CFOM 13.8, best 55.8, PATFOM 2.22 Try 56, CPU 4, CC All/Weak 10.5 / 1.5, CFOM 12.0, best 55.8, PATFOM 2.22 Try 57, CPU 9, CC All/Weak 10.9 / 1.2, CFOM 12.2, best 55.8, PATFOM 2.31 Try 58, CPU 7, CC All/Weak 34.9 / 19.2, CFOM 54.1, best 55.8, PATFOM 7.75 Try 59, CPU 6, CC All/Weak 34.7 / 18.8, CFOM 53.4, best 55.8, PATFOM 7.44 Try 60, CPU 5, CC All/Weak 11.7 / 2.7, CFOM 14.4, best 55.8, PATFOM 2.27 Try 61, CPU 1, CC All/Weak 34.9 / 18.9, CFOM 53.8, best 55.8, PATFOM 7.69 Try 62, CPU 2, CC All/Weak 32.4 / 17.1, CFOM 49.5, best 55.8, PATFOM 7.06 Try 63, CPU10, CC All/Weak 11.9 / 3.8, CFOM 15.7, best 55.8, PATFOM 2.41 Try 64, CPU 8, CC All/Weak 11.2 / 0.8, CFOM 12.0, best 55.8, PATFOM 2.67 Try 65, CPU12, CC All/Weak 10.4 / 1.9, CFOM 12.2, best 55.8, PATFOM 2.22 Try 66, CPU 3, CC All/Weak 35.1 / 19.3, CFOM 54.4, best 55.8, PATFOM 7.55 Try 67, CPU 4, CC All/Weak 10.8 / 1.6, CFOM 12.4, best 55.8, PATFOM 1.94 Try 68, CPU11, CC All/Weak 32.0 / 16.6, CFOM 48.6, best 55.8, PATFOM 7.05 Try 69, CPU 7, CC All/Weak 10.5 / 2.0, CFOM 12.5, best 55.8, PATFOM 1.79 Try 70, CPU 9, CC All/Weak 11.5 / 2.2, CFOM 13.7, best 55.8, PATFOM 1.89 Try 71, CPU 6, CC All/Weak 10.2 / 2.3, CFOM 12.4, best 55.8, PATFOM 2.66 Try 72, CPU 5, CC All/Weak 11.9 / 3.1, CFOM 15.0, best 55.8, PATFOM 2.26 Try 73, CPU 1, CC All/Weak 10.1 / 1.6, CFOM 11.8, best 55.8, PATFOM 1.72 Try 74, CPU 2, CC All/Weak 14.1 / 3.6, CFOM 17.7, best 55.8, PATFOM 2.51 Try 75, CPU12, CC All/Weak 15.2 / 4.2, CFOM 19.5, best 55.8, PATFOM 2.92 Try 76, CPU 8, CC All/Weak 10.8 / 2.4, CFOM 13.2, best 55.8, PATFOM 2.91 Try 77, CPU 3, CC All/Weak 34.6 / 18.2, CFOM 52.8, best 55.8, PATFOM 7.81 Try 78, CPU11, CC All/Weak 35.2 / 19.3, CFOM 54.5, best 55.8, PATFOM 7.43 Try 79, CPU 4, CC All/Weak 35.5 / 19.6, CFOM 55.1, best 55.8, PATFOM 7.85 Try 80, CPU 7, CC All/Weak 35.1 / 19.5, CFOM 54.6, best 55.8, PATFOM 7.67 Try 81, CPU10, CC All/Weak 35.3 / 19.2, CFOM 54.5, best 55.8, PATFOM 7.40 Try 82, CPU 6, CC All/Weak 32.0 / 16.6, CFOM 48.6, best 55.8, PATFOM 7.07 Try 83, CPU 9, CC All/Weak 12.6 / 4.0, CFOM 16.5, best 55.8, PATFOM 1.97 Try 84, CPU 5, CC All/Weak 32.4 / 17.1, CFOM 49.5, best 55.8, PATFOM 7.06 Try 85, CPU 1, CC All/Weak 13.3 / 2.9, CFOM 16.1, best 55.8, PATFOM 2.06 Try 86, CPU 2, CC All/Weak 34.7 / 18.9, CFOM 53.7, best 55.8, PATFOM 7.71 Try 87, CPU 8, CC All/Weak 12.2 / 2.5, CFOM 14.7, best 55.8, PATFOM 2.87 Try 88, CPU 3, CC All/Weak 11.9 / 2.7, CFOM 14.7, best 55.8, PATFOM 2.16 Try 89, CPU11, CC All/Weak 12.1 / 2.9, CFOM 15.0, best 55.8, PATFOM 2.24 Try 90, CPU 7, CC All/Weak 34.9 / 18.8, CFOM 53.7, best 55.8, PATFOM 7.87 Try 91, CPU12, CC All/Weak 14.9 / 3.7, CFOM 18.6, best 55.8, PATFOM 2.85 Try 92, CPU 4, CC All/Weak 16.1 / 4.7, CFOM 20.8, best 55.8, PATFOM 2.25 Try 93, CPU10, CC All/Weak 13.6 / 2.9, CFOM 16.5, best 55.8, PATFOM 2.22 Try 94, CPU 6, CC All/Weak 11.9 / 3.5, CFOM 15.5, best 55.8, PATFOM 1.98 Try 95, CPU 9, CC All/Weak 10.9 / 2.7, CFOM 13.5, best 55.8, PATFOM 2.43 Try 96, CPU 5, CC All/Weak 12.7 / 3.4, CFOM 16.0, best 55.8, PATFOM 2.62 Try 97, CPU 3, CC All/Weak 34.8 / 18.7, CFOM 53.5, best 55.8, PATFOM 7.52 Try 98, CPU 1, CC All/Weak 12.0 / 2.1, CFOM 14.1, best 55.8, PATFOM 2.47 Try 99, CPU 2, CC All/Weak 13.1 / 4.1, CFOM 17.2, best 55.8, PATFOM 2.47 Try 100, CPU 8, CC All/Weak 24.7 / 10.9, CFOM 35.6, best 55.8, PATFOM 4.21 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + P212121_elastase finished at 18:01:14 Elapsed time: 5.74 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++