+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD 2013/1 MACROMOLECULAR DIRECT AND PATTERSON METHODS + + Copyright(c) George M. Sheldrick 2000-2013 Multi-CPU version + + P2221_elastase_fa started at 15:16:45 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) = 0.69, 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 10.1 / 1.0, CFOM 11.1, best 11.1, PATFOM 1.91 Try 2, CPU 8, CC All/Weak 11.5 / 2.8, CFOM 14.2, best 14.2, PATFOM 2.84 Try 3, CPU 6, CC All/Weak 11.3 / 1.6, CFOM 12.9, best 14.2, PATFOM 2.31 Try 4, CPU 7, CC All/Weak 11.4 / 1.4, CFOM 12.8, best 14.2, PATFOM 2.71 Try 5, CPU 2, CC All/Weak 12.7 / 4.3, CFOM 17.0, best 17.0, PATFOM 2.72 Try 6, CPU 4, CC All/Weak 12.4 / 4.4, CFOM 16.8, best 17.0, PATFOM 2.28 Try 7, CPU 3, CC All/Weak 12.3 / 3.3, CFOM 15.6, best 17.0, PATFOM 2.56 Try 8, CPU 5, CC All/Weak 12.5 / 3.9, CFOM 16.5, best 21.4, PATFOM 2.32 Try 9, CPU11, CC All/Weak 15.9 / 5.4, CFOM 21.4, best 21.4, PATFOM 3.20 Try 10, CPU12, CC All/Weak 12.3 / 3.8, CFOM 16.1, best 21.4, PATFOM 2.32 Try 11, CPU 9, CC All/Weak 13.1 / 3.9, CFOM 17.0, best 21.4, PATFOM 2.69 Try 12, CPU10, CC All/Weak 13.1 / 4.0, CFOM 17.2, best 21.4, PATFOM 2.61 Try 13, CPU 1, CC All/Weak 13.3 / 3.4, CFOM 16.7, best 21.4, PATFOM 2.68 Try 14, CPU 8, CC All/Weak 11.2 / 3.1, CFOM 14.2, best 21.4, PATFOM 3.11 Try 15, CPU 2, CC All/Weak 11.9 / 3.1, CFOM 15.0, best 21.4, PATFOM 2.80 Try 16, CPU 7, CC All/Weak 10.4 / 2.4, CFOM 12.8, best 21.4, PATFOM 2.77 Try 17, CPU 6, CC All/Weak 10.8 / 3.1, CFOM 13.9, best 21.4, PATFOM 2.47 Try 18, CPU 4, CC All/Weak 9.2 / 0.5, CFOM 9.7, best 21.4, PATFOM 1.96 Try 19, CPU12, CC All/Weak 10.9 / 1.6, CFOM 12.5, best 21.4, PATFOM 2.18 Try 20, CPU11, CC All/Weak 12.4 / 3.8, CFOM 16.2, best 21.4, PATFOM 2.54 Try 21, CPU10, CC All/Weak 11.0 / 2.4, CFOM 13.5, best 21.4, PATFOM 2.28 Try 22, CPU 5, CC All/Weak 12.0 / 4.3, CFOM 16.3, best 21.4, PATFOM 2.76 Try 23, CPU 3, CC All/Weak 11.5 / 3.4, CFOM 14.9, best 21.4, PATFOM 2.84 Try 24, CPU 9, CC All/Weak 10.5 / 3.8, CFOM 14.3, best 21.4, PATFOM 2.14 Try 25, CPU 1, CC All/Weak 11.3 / 5.4, CFOM 16.7, best 21.4, PATFOM 2.13 Try 26, CPU 8, CC All/Weak 12.8 / 2.4, CFOM 15.2, best 21.4, PATFOM 3.13 Try 27, CPU 2, CC All/Weak 11.6 / 2.9, CFOM 14.5, best 21.4, PATFOM 2.49 Try 28, CPU 7, CC All/Weak 10.7 / 3.0, CFOM 13.7, best 21.4, PATFOM 2.04 Try 29, CPU 6, CC All/Weak 11.9 / 3.9, CFOM 15.7, best 21.4, PATFOM 2.91 Try 30, CPU 4, CC All/Weak 11.1 / 4.1, CFOM 15.2, best 21.4, PATFOM 2.08 Try 31, CPU12, CC All/Weak 10.0 / 0.9, CFOM 10.8, best 21.4, PATFOM 2.40 Try 32, CPU11, CC All/Weak 11.6 / 2.5, CFOM 14.1, best 21.4, PATFOM 2.55 Try 33, CPU10, CC All/Weak 11.2 / 3.8, CFOM 15.1, best 21.4, PATFOM 2.76 Try 34, CPU 5, CC All/Weak 11.4 / 2.8, CFOM 14.2, best 21.4, PATFOM 2.66 Try 35, CPU 3, CC All/Weak 10.4 / 1.2, CFOM 11.5, best 21.4, PATFOM 2.33 Try 36, CPU 9, CC All/Weak 10.4 / 2.5, CFOM 13.0, best 21.4, PATFOM 2.76 Try 37, CPU 1, CC All/Weak 12.2 / 3.5, CFOM 15.6, best 21.4, PATFOM 2.44 Try 38, CPU 8, CC All/Weak 10.7 / 3.3, CFOM 14.0, best 21.4, PATFOM 2.08 Try 39, CPU 2, CC All/Weak 11.4 / 2.9, CFOM 14.3, best 21.4, PATFOM 2.57 Try 40, CPU 7, CC All/Weak 11.3 / 2.7, CFOM 13.9, best 21.4, PATFOM 3.22 Try 41, CPU 6, CC All/Weak 9.8 / 1.3, CFOM 11.1, best 21.4, PATFOM 2.45 Try 42, CPU12, CC All/Weak 12.0 / 1.8, CFOM 13.8, best 21.4, PATFOM 2.22 Try 43, CPU 4, CC All/Weak 12.3 / 3.7, CFOM 16.1, best 21.4, PATFOM 3.11 Try 44, CPU11, CC All/Weak 10.5 / 1.9, CFOM 12.4, best 21.4, PATFOM 2.39 Try 45, CPU10, CC All/Weak 10.4 / 2.9, CFOM 13.4, best 21.4, PATFOM 2.55 Try 46, CPU 5, CC All/Weak 10.6 / 1.3, CFOM 11.8, best 21.4, PATFOM 2.81 Try 47, CPU 3, CC All/Weak 12.4 / 3.7, CFOM 16.0, best 21.4, PATFOM 2.10 Try 48, CPU 9, CC All/Weak 11.6 / 2.6, CFOM 14.1, best 21.4, PATFOM 2.92 Try 49, CPU 1, CC All/Weak 12.9 / 2.0, CFOM 14.8, best 21.4, PATFOM 2.96 Try 50, CPU 8, CC All/Weak 12.6 / 5.3, CFOM 17.9, best 21.4, PATFOM 2.24 Try 51, CPU 2, CC All/Weak 10.6 / 2.3, CFOM 12.9, best 21.4, PATFOM 2.03 Try 52, CPU 7, CC All/Weak 13.8 / 3.6, CFOM 17.4, best 21.4, PATFOM 2.79 Try 53, CPU 6, CC All/Weak 11.4 / 2.9, CFOM 14.3, best 21.4, PATFOM 2.26 Try 54, CPU11, CC All/Weak 10.8 / 0.7, CFOM 11.5, best 21.4, PATFOM 2.38 Try 55, CPU12, CC All/Weak 12.3 / 3.7, CFOM 16.0, best 21.4, PATFOM 2.75 Try 56, CPU 4, CC All/Weak 11.1 / 2.6, CFOM 13.8, best 21.4, PATFOM 2.54 Try 57, CPU10, CC All/Weak 12.6 / 3.9, CFOM 16.5, best 21.4, PATFOM 2.41 Try 58, CPU 5, CC All/Weak 12.2 / 4.9, CFOM 17.1, best 21.4, PATFOM 2.36 Try 59, CPU 3, CC All/Weak 11.8 / 1.6, CFOM 13.4, best 21.4, PATFOM 2.81 Try 60, CPU 9, CC All/Weak 13.7 / 4.4, CFOM 18.2, best 21.4, PATFOM 3.21 Try 61, CPU 1, CC All/Weak 11.4 / 2.6, CFOM 13.9, best 21.4, PATFOM 2.83 Try 62, CPU 2, CC All/Weak 10.8 / 2.6, CFOM 13.4, best 21.4, PATFOM 2.59 Try 63, CPU 7, CC All/Weak 12.5 / 1.8, CFOM 14.3, best 21.4, PATFOM 2.71 Try 64, CPU 6, CC All/Weak 10.9 / 2.3, CFOM 13.3, best 21.4, PATFOM 2.56 Try 65, CPU11, CC All/Weak 11.2 / 2.8, CFOM 14.1, best 21.4, PATFOM 2.32 Try 66, CPU12, CC All/Weak 11.4 / 3.6, CFOM 14.9, best 21.4, PATFOM 2.82 Try 67, CPU10, CC All/Weak 10.7 / 2.3, CFOM 13.0, best 21.4, PATFOM 2.17 Try 68, CPU 4, CC All/Weak 10.9 / 2.3, CFOM 13.3, best 21.4, PATFOM 2.56 Try 69, CPU 5, CC All/Weak 12.4 / 3.1, CFOM 15.5, best 21.4, PATFOM 2.31 Try 70, CPU 8, CC All/Weak 10.2 / 2.1, CFOM 12.3, best 21.4, PATFOM 2.70 Try 71, CPU 3, CC All/Weak 14.1 / 3.1, CFOM 17.2, best 21.4, PATFOM 3.08 Try 72, CPU 9, CC All/Weak 11.7 / 2.6, CFOM 14.3, best 21.4, PATFOM 2.62 Try 73, CPU 1, CC All/Weak 11.0 / 1.9, CFOM 12.9, best 21.4, PATFOM 3.27 Try 74, CPU 2, CC All/Weak 12.0 / 2.7, CFOM 14.7, best 21.4, PATFOM 2.50 Try 75, CPU12, CC All/Weak 11.1 / 2.9, CFOM 14.0, best 21.4, PATFOM 2.47 Try 76, CPU 6, CC All/Weak 12.7 / 4.3, CFOM 17.0, best 21.4, PATFOM 2.15 Try 77, CPU10, CC All/Weak 12.3 / 3.1, CFOM 15.3, best 21.4, PATFOM 2.96 Try 78, CPU 4, CC All/Weak 11.9 / 2.6, CFOM 14.5, best 21.4, PATFOM 2.90 Try 79, CPU11, CC All/Weak 11.3 / 1.6, CFOM 12.8, best 21.4, PATFOM 1.94 Try 80, CPU 7, CC All/Weak 10.9 / 3.0, CFOM 13.9, best 21.4, PATFOM 2.15 Try 81, CPU 5, CC All/Weak 10.9 / 2.0, CFOM 12.9, best 21.4, PATFOM 3.12 Try 82, CPU 8, CC All/Weak 11.3 / 2.2, CFOM 13.5, best 21.4, PATFOM 2.21 Try 83, CPU 3, CC All/Weak 11.5 / 3.4, CFOM 14.9, best 21.4, PATFOM 2.62 Try 84, CPU 9, CC All/Weak 11.4 / 1.5, CFOM 12.9, best 21.4, PATFOM 2.34 Try 85, CPU 1, CC All/Weak 11.6 / 4.0, CFOM 15.6, best 21.4, PATFOM 3.25 Try 86, CPU 2, CC All/Weak 11.2 / 1.4, CFOM 12.6, best 21.4, PATFOM 2.46 Try 87, CPU12, CC All/Weak 10.2 / 2.6, CFOM 12.8, best 21.4, PATFOM 2.87 Try 88, CPU 6, CC All/Weak 11.1 / 1.6, CFOM 12.7, best 21.4, PATFOM 1.53 Try 89, CPU10, CC All/Weak 12.1 / 4.0, CFOM 16.0, best 21.4, PATFOM 3.02 Try 90, CPU11, CC All/Weak 12.8 / 2.8, CFOM 15.6, best 21.4, PATFOM 2.45 Try 91, CPU 4, CC All/Weak 10.0 / 2.1, CFOM 12.1, best 21.4, PATFOM 2.97 Try 92, CPU 7, CC All/Weak 10.0 / 0.8, CFOM 10.8, best 21.4, PATFOM 2.07 Try 93, CPU 5, CC All/Weak 10.6 / 1.1, CFOM 11.7, best 21.4, PATFOM 2.98 Try 94, CPU 8, CC All/Weak 13.1 / 2.6, CFOM 15.7, best 21.4, PATFOM 2.21 Try 95, CPU 3, CC All/Weak 13.0 / 5.0, CFOM 17.9, best 21.4, PATFOM 2.64 Try 96, CPU 9, CC All/Weak 10.8 / 1.5, CFOM 12.3, best 21.4, PATFOM 2.24 Try 97, CPU 6, CC All/Weak 11.2 / 4.6, CFOM 15.7, best 21.4, PATFOM 2.23 Try 98, CPU 1, CC All/Weak 10.4 / 1.5, CFOM 11.9, best 21.4, PATFOM 2.50 Try 99, CPU 2, CC All/Weak 12.3 / 3.9, CFOM 16.2, best 21.4, PATFOM 2.83 Try 100, CPU12, CC All/Weak 13.3 / 3.9, CFOM 17.2, best 21.4, PATFOM 2.11 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + P2221_elastase_f finished at 15:16:51 Elapsed time: 5.74 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++