Values in parentheses are for the outer shell.
| RcMf + Fe | |||||||
|---|---|---|---|---|---|---|---|
| RcMf | 1min | 2min | 5min | 15min | 30min | 60min | |
| PDB code | 4lqh | 4lpj | 4lqj | 4lyx | 4lyu | 4lqv | 4lqn |
| Resolution range () | 21.731.16 (1.191.16) | 21.281.27 (1.301.27) | 46.141.20 (1.231.20) | 20.221.23 (1.261.23) | 34.911.90 (1.951.90) | 42.231.54 (1.581.54) | 19.641.59 (1.631.59) |
| R cryst (%) | 16.0 (34.8) | 17.5 (39.8) | 13.6 (18.3) | 16.1 (37.4) | 16.9 (20.5) | 16.8 (18.3) | 19.2 (22.0) |
| R free (%) | 14.7 (32.0) | 15.0 (34.7) | 14.5 (18.6) | 17.5 (40.4) | 20.6 (25.3) | 19.3 (21.0) | 20.6 (21.4) |
| No. of reflections in refinement | 81663 (1769) | 64389 (3361) | 79211 (5771) | 73219 (5164) | 19659 (1421) | 37346 (2781) | 34279 (2432) |
| No. of reflections in R free set | 4309 (92) | 3428 (176) | 4169 (280) | 3869 (269) | 1063 (97) | 1976 (135) | 1798 (133) |
| No. of atoms | |||||||
| Total | 1967 | 1956 | 1927 | 1994 | 1713 | 1834 | 1832 |
| Protein | 1607 | 1570 | 1546 | 1600 | 1429 | 1445 | 1462 |
| Metal ions | 25 | 27 | 25 | 26 | 10 | 14 | 25 |
| Waters | 335 | 359 | 356 | 368 | 274 | 375 | 345 |
| Average B factor (from Wilson plot) (2) | 11.62 | 13.94 | 10.93 | 14.37 | 12.79 | 12.26 | 11.65 |
| R.m.s.d., bond lengths () | 0.004 | 0.006 | 0.005 | 0.008 | 0.007 | 0.005 | 0.005 |
| R.m.s.d., bond angles () | 0.994 | 1.165 | 0.998 | 1.289 | 1.130 | 1.012 | 1.052 |
| R.m.s.d., chiral volumes (3) | 0.058 | 0.067 | 0.059 | 0.078 | 0.070 | 0.069 | 0.072 |
| R.m.s.d., planes () | 0.001 | 0.002 | 0.004 | 0.007 | 0.005 | 0.004 | 0.005 |
| Estimate error on coordinates based on R value () | 0.031 | 0.040 | 0.029 | 0.038 | 0.120 | 0.065 | 0.081 |
| Ramachandran plot (%) | |||||||
| Favoured | 95.1 | 95.1 | 95.7 | 95.7 | 95.0 | 94.3 | 95.0 |
| Allowed | 4.9 | 4.9 | 4.3 | 4.3 | 5.0 | 5.7 | 5.0 |