Table 1. Data-collection and refinement statistics.
The number of atoms is the occupancy sum; B factors are occupancy-weighted means. Solvent atoms were excluded when calculating the mean B factors for individual chains.
| Crystal form | S | L |
|---|---|---|
| PDB code | 4mhx | 4miv |
| Space group | P21 | P21 |
| Unit-cell parameters | ||
| a () | 61.4 | 103.0 |
| b () | 107.9 | 211.6 |
| c () | 79.8 | 108.4 |
| () | 104.1 | 102.7 |
| Data collection | ||
| Wavelength () | 0.99989 | 0.99989 |
| Resolution range† () | 44.32.00 (2.102.00) | 48.92.40 (2.502.40) |
| No. of reflections measured | 452472 | 599199 |
| No. of unique reflections | 67940 | 174779 |
| Multiplicity† | 6.65 (6.38) | 3.41 (3.45) |
| R merge † | 0.0886 (0.6539) | 0.0702 (0.4723) |
| R † | 0.0500 (0.5504) | 0.0594 (0.4917) |
| Completeness† (%) | 99.9 (99.8) | 99.3 (98.7) |
| Mean I/(I)† | 11.20 (1.85) | 11.03 (2.08) |
| Refinement | ||
| Resolution limit () | 44.32.00 | 48.852.40 |
| R free (No. of reflections) | 0.2299 (3447) | 0.2447 (8462) |
| R work | 0.1920 | 0.2157 |
| Total No. of reflections (working set) | 64437 | 166273 |
| Solvent content (%) | 45.9 | 53.0 |
| No. of molecules in the asymmetric unit | 2 | 8 |
| No. of non-H atoms refined | 7968 | 31122 |
| No. of water molecules refined | 205 | 475 |
| Mean B factors (2) | ||
| Protein atoms | 44.7 | 64.5 |
| Backbone atoms | 43.5 | 64.2 |
| Side-chain atoms | 45.9 | 64.8 |
| Water atoms | 39.0 | 37.6 |
| Chain A | 45.5 | 48.9 |
| Chain B | 43.9 | 44.1 |
| Chain C | 48.3 | |
| Chain D | 44.9 | |
| Chain E | 85.5 | |
| Chain F | 75.8 | |
| Chain G | 79.6 | |
| Chain H | 93.0 | |
| R.m.s.d.s from ideal geometry | ||
| Bond lengths () | 0.0125 | 0.0028 |
| Bond angles () | 1.564 | 0.683 |
| Ramachandran statistics | ||
| Favored region (%) | 97.1 (933/961) | 97.2 (3727/3835) |
| Allowed region (%) | 99.8 (959/961) | 99.7 (3823/3835) |
| Outlier region (%) | 0.21 (2/961) | 0.31 (12/3835) |
†
Values in parentheses are for the outermost resolution shell.