+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD 2013/1 MACROMOLECULAR DIRECT AND PATTERSON METHODS + + Copyright(c) George M. Sheldrick 2000-2013 Multi-CPU version + + P22121_elastase_fa started at 17:34:18 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, = 0.549 =============================================================================== Try 1, CPU 1, CC All/Weak 13.8 / 3.7, CFOM 17.5, best 17.5, PATFOM 2.21 Try 2, CPU 8, CC All/Weak 10.9 / 2.8, CFOM 13.7, best 17.5, PATFOM 2.42 Try 3, CPU 4, CC All/Weak 11.3 / 1.2, CFOM 12.4, best 17.5, PATFOM 2.71 Try 4, CPU 9, CC All/Weak 9.5 / 0.7, CFOM 10.2, best 17.5, PATFOM 2.12 Try 5, CPU 3, CC All/Weak 10.4 / 0.6, CFOM 11.1, best 17.5, PATFOM 1.98 Try 6, CPU10, CC All/Weak 11.8 / 2.6, CFOM 14.5, best 17.5, PATFOM 2.11 Try 7, CPU 2, CC All/Weak 10.4 / 1.4, CFOM 11.8, best 17.5, PATFOM 2.03 Try 8, CPU 7, CC All/Weak 10.4 / 0.9, CFOM 11.3, best 17.5, PATFOM 2.27 Try 9, CPU 6, CC All/Weak 13.1 / 5.0, CFOM 18.1, best 18.1, PATFOM 2.45 Try 10, CPU 5, CC All/Weak 13.2 / 3.8, CFOM 17.0, best 18.1, PATFOM 2.58 Try 11, CPU11, CC All/Weak 11.1 / 2.3, CFOM 13.4, best 18.1, PATFOM 2.30 Try 12, CPU12, CC All/Weak 10.0 / 1.8, CFOM 11.8, best 18.1, PATFOM 2.17 Try 13, CPU 1, CC All/Weak 11.1 / 3.1, CFOM 14.2, best 18.1, PATFOM 2.35 Try 14, CPU 3, CC All/Weak 11.1 / 2.4, CFOM 13.5, best 18.1, PATFOM 2.49 Try 15, CPU 4, CC All/Weak 11.3 / 2.2, CFOM 13.6, best 18.1, PATFOM 2.62 Try 16, CPU 9, CC All/Weak 11.0 / 2.4, CFOM 13.5, best 18.1, PATFOM 2.17 Try 17, CPU 8, CC All/Weak 11.1 / 2.4, CFOM 13.5, best 18.1, PATFOM 2.53 Try 18, CPU 6, CC All/Weak 10.8 / 0.7, CFOM 11.6, best 18.1, PATFOM 2.31 Try 19, CPU 5, CC All/Weak 11.8 / 2.8, CFOM 14.7, best 18.1, PATFOM 2.54 Try 20, CPU 2, CC All/Weak 12.2 / 3.2, CFOM 15.4, best 18.1, PATFOM 2.11 Try 21, CPU10, CC All/Weak 11.7 / 3.6, CFOM 15.2, best 18.1, PATFOM 2.75 Try 22, CPU 7, CC All/Weak 12.4 / 3.5, CFOM 15.9, best 18.1, PATFOM 2.83 Try 23, CPU12, CC All/Weak 12.6 / 4.4, CFOM 16.9, best 18.1, PATFOM 2.36 Try 24, CPU11, CC All/Weak 11.6 / 4.8, CFOM 16.4, best 18.1, PATFOM 2.54 Try 25, CPU 1, CC All/Weak 10.2 / 1.3, CFOM 11.5, best 18.1, PATFOM 2.26 Try 26, CPU 3, CC All/Weak 11.8 / 2.3, CFOM 14.0, best 18.1, PATFOM 2.19 Try 27, CPU 4, CC All/Weak 10.9 / 2.7, CFOM 13.6, best 18.1, PATFOM 2.28 Try 28, CPU 9, CC All/Weak 11.2 / 3.1, CFOM 14.4, best 18.1, PATFOM 2.23 Try 29, CPU 8, CC All/Weak 12.2 / 3.3, CFOM 15.5, best 18.1, PATFOM 2.46 Try 30, CPU 6, CC All/Weak 11.1 / 2.4, CFOM 13.5, best 18.1, PATFOM 2.42 Try 31, CPU 5, CC All/Weak 12.2 / 1.7, CFOM 13.9, best 18.1, PATFOM 2.97 Try 32, CPU 2, CC All/Weak 11.5 / 1.1, CFOM 12.5, best 18.1, PATFOM 1.95 Try 33, CPU10, CC All/Weak 10.8 / 3.2, CFOM 14.0, best 18.1, PATFOM 1.95 Try 34, CPU 7, CC All/Weak 11.8 / 1.4, CFOM 13.2, best 18.1, PATFOM 2.68 Try 35, CPU12, CC All/Weak 11.3 / 2.4, CFOM 13.7, best 18.1, PATFOM 2.40 Try 36, CPU11, CC All/Weak 10.3 / 2.0, CFOM 12.3, best 18.1, PATFOM 2.50 Try 37, CPU 1, CC All/Weak 11.9 / 4.1, CFOM 16.1, best 18.1, PATFOM 2.51 Try 38, CPU 3, CC All/Weak 12.4 / 2.9, CFOM 15.3, best 18.1, PATFOM 2.54 Try 39, CPU 9, CC All/Weak 11.3 / 3.3, CFOM 14.6, best 18.1, PATFOM 2.24 Try 40, CPU 4, CC All/Weak 10.9 / 3.8, CFOM 14.7, best 18.1, PATFOM 2.19 Try 41, CPU 8, CC All/Weak 12.4 / 2.8, CFOM 15.2, best 18.1, PATFOM 2.44 Try 42, CPU 6, CC All/Weak 11.8 / 2.3, CFOM 14.0, best 18.1, PATFOM 2.45 Try 43, CPU 5, CC All/Weak 10.2 / -0.3, CFOM 9.9, best 18.1, PATFOM 2.53 Try 44, CPU 2, CC All/Weak 12.4 / 2.6, CFOM 15.1, best 18.1, PATFOM 2.63 Try 45, CPU10, CC All/Weak 12.1 / 2.6, CFOM 14.8, best 18.1, PATFOM 2.67 Try 46, CPU 7, CC All/Weak 10.9 / 0.9, CFOM 11.8, best 18.1, PATFOM 2.10 Try 47, CPU12, CC All/Weak 10.7 / 2.1, CFOM 12.8, best 18.1, PATFOM 2.58 Try 48, CPU11, CC All/Weak 11.8 / 4.0, CFOM 15.8, best 18.1, PATFOM 2.69 Try 49, CPU 1, CC All/Weak 11.3 / 1.4, CFOM 12.7, best 18.1, PATFOM 2.70 Try 50, CPU 3, CC All/Weak 10.5 / 2.6, CFOM 13.1, best 18.1, PATFOM 2.31 Try 51, CPU 9, CC All/Weak 12.7 / 3.1, CFOM 15.7, best 18.1, PATFOM 2.89 Try 52, CPU 4, CC All/Weak 9.9 / 1.9, CFOM 11.8, best 18.1, PATFOM 2.37 Try 53, CPU 8, CC All/Weak 12.2 / 3.3, CFOM 15.4, best 18.1, PATFOM 3.13 Try 54, CPU 6, CC All/Weak 12.4 / 4.0, CFOM 16.3, best 18.1, PATFOM 2.24 Try 55, CPU 5, CC All/Weak 11.8 / 3.8, CFOM 15.6, best 18.1, PATFOM 2.62 Try 56, CPU 2, CC All/Weak 11.8 / 3.3, CFOM 15.1, best 18.1, PATFOM 2.63 Try 57, CPU10, CC All/Weak 12.3 / 1.6, CFOM 13.9, best 18.1, PATFOM 3.20 Try 58, CPU12, CC All/Weak 9.3 / 1.6, CFOM 10.9, best 18.1, PATFOM 2.21 Try 59, CPU 7, CC All/Weak 13.6 / 4.5, CFOM 18.1, best 18.1, PATFOM 2.15 Try 60, CPU11, CC All/Weak 10.9 / 2.4, CFOM 13.3, best 18.1, PATFOM 2.30 Try 61, CPU 1, CC All/Weak 12.9 / 2.7, CFOM 15.7, best 18.1, PATFOM 3.21 Try 62, CPU 3, CC All/Weak 11.9 / 1.6, CFOM 13.5, best 18.1, PATFOM 2.15 Try 63, CPU 6, CC All/Weak 10.3 / 1.7, CFOM 12.1, best 18.1, PATFOM 2.39 Try 64, CPU 5, CC All/Weak 10.8 / 2.5, CFOM 13.3, best 18.1, PATFOM 2.19 Try 65, CPU 4, CC All/Weak 12.5 / 3.5, CFOM 16.0, best 18.1, PATFOM 2.05 Try 66, CPU 8, CC All/Weak 11.9 / 3.2, CFOM 15.1, best 18.1, PATFOM 2.45 Try 67, CPU 9, CC All/Weak 12.4 / 2.0, CFOM 14.4, best 18.1, PATFOM 2.42 Try 68, CPU 2, CC All/Weak 11.7 / 3.3, CFOM 15.0, best 18.1, PATFOM 2.32 Try 69, CPU 7, CC All/Weak 12.3 / 3.7, CFOM 16.1, best 18.1, PATFOM 2.07 Try 70, CPU12, CC All/Weak 11.4 / 2.5, CFOM 13.9, best 18.1, PATFOM 2.20 Try 71, CPU10, CC All/Weak 13.2 / 4.5, CFOM 17.7, best 18.1, PATFOM 2.93 Try 72, CPU11, CC All/Weak 11.5 / 3.7, CFOM 15.2, best 18.1, PATFOM 2.43 Try 73, CPU 1, CC All/Weak 12.0 / 1.4, CFOM 13.3, best 18.1, PATFOM 3.14 Try 74, CPU 3, CC All/Weak 10.1 / 1.5, CFOM 11.6, best 18.1, PATFOM 2.79 Try 75, CPU 6, CC All/Weak 11.9 / 2.7, CFOM 14.6, best 18.1, PATFOM 2.76 Try 76, CPU 4, CC All/Weak 11.7 / 4.2, CFOM 16.0, best 18.1, PATFOM 2.34 Try 77, CPU 8, CC All/Weak 10.8 / 2.4, CFOM 13.1, best 18.1, PATFOM 2.17 Try 78, CPU 9, CC All/Weak 10.0 / 1.9, CFOM 12.0, best 18.1, PATFOM 2.12 Try 79, CPU 5, CC All/Weak 12.2 / 2.1, CFOM 14.3, best 18.1, PATFOM 2.16 Try 80, CPU 2, CC All/Weak 9.8 / 0.0, CFOM 9.8, best 18.1, PATFOM 1.97 Try 81, CPU12, CC All/Weak 12.5 / 4.2, CFOM 16.6, best 18.1, PATFOM 2.52 Try 82, CPU 7, CC All/Weak 11.6 / 3.4, CFOM 15.1, best 18.1, PATFOM 2.19 Try 83, CPU10, CC All/Weak 11.5 / 1.9, CFOM 13.5, best 18.1, PATFOM 2.26 Try 84, CPU11, CC All/Weak 11.3 / 2.8, CFOM 14.0, best 18.1, PATFOM 2.16 Try 85, CPU 1, CC All/Weak 12.8 / 4.0, CFOM 16.9, best 18.1, PATFOM 2.07 Try 86, CPU 3, CC All/Weak 10.8 / 1.6, CFOM 12.4, best 18.1, PATFOM 2.29 Try 87, CPU 6, CC All/Weak 12.8 / 2.6, CFOM 15.4, best 18.1, PATFOM 2.51 Try 88, CPU 4, CC All/Weak 10.1 / 0.7, CFOM 10.8, best 18.1, PATFOM 2.14 Try 89, CPU 8, CC All/Weak 12.3 / 3.6, CFOM 15.9, best 18.1, PATFOM 2.48 Try 90, CPU 9, CC All/Weak 10.5 / 2.4, CFOM 12.9, best 18.1, PATFOM 1.90 Try 91, CPU 5, CC All/Weak 12.4 / 3.4, CFOM 15.8, best 18.1, PATFOM 3.15 Try 92, CPU 2, CC All/Weak 10.4 / 1.3, CFOM 11.7, best 18.1, PATFOM 1.97 Try 93, CPU12, CC All/Weak 11.3 / 1.1, CFOM 12.4, best 18.1, PATFOM 2.67 Try 94, CPU10, CC All/Weak 10.9 / 1.7, CFOM 12.6, best 18.1, PATFOM 1.77 Try 95, CPU 7, CC All/Weak 13.0 / 3.0, CFOM 16.0, best 18.1, PATFOM 2.55 Try 96, CPU11, CC All/Weak 11.8 / 2.4, CFOM 14.1, best 18.1, PATFOM 2.47 Try 97, CPU 1, CC All/Weak 11.6 / 3.0, CFOM 14.5, best 18.1, PATFOM 2.40 Try 98, CPU 3, CC All/Weak 10.1 / 0.7, CFOM 10.8, best 18.1, PATFOM 2.63 Try 99, CPU 6, CC All/Weak 10.6 / 3.8, CFOM 14.4, best 18.1, PATFOM 2.70 Try 100, CPU 4, CC All/Weak 12.6 / 3.7, CFOM 16.4, best 18.1, PATFOM 2.22 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + P22121_elastase_ finished at 17:34:23 Elapsed time: 5.64 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++