Table 1. Statistics of data collection and refinement.
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Beamline | ID14-4, ESRF |
| Resolution () | 1.9 (1.902.0) |
| Space group | C2221 |
| Unit-cell parameters () | a = 85.5, b = 90.0, c = 126.3 |
| Multiplicity | 4.0 (4.1) |
| R merge † | 0.077 (0.45) |
| Mean I/(I) | 15.2 (2.7) |
| Completeness (%) | 100.0 (100.0) |
| Wilson B factor (2) | 26.9 |
| No. of reflections | |
| Overall | 156916 (22946) |
| Unique | 38759 (5605) |
| Refinement | |
| Resolution () | 45.01.9 |
| No. of reflections | |
| Working set | 36780 |
| Test set | 1941 |
| R factor‡ (%) | 0.215 |
| R free § (%) | 0.267 |
| B factor (2) | |
| Chain A | 29.4 |
| Chain B | 28.6 |
| Chain C | 63.9 |
| Chain D | 58.9 |
| Water molecules | 42.6 |
| Chloride | 16.2 |
| R.m.s.d. | |
| Bond distance () | 0.015 |
| Bond angle () | 1.495 |
| Ramachandran plot: residues in (%) | |
| Most favourable regions | 98.4 |
| Additionally allowed regions | 1.6 |
| Disallowed regions | 0 |
†
R
merge = 
.
‡
R factor = 
, where F
obs and F
calc are the observed and calculated structure-factor amplitudes of the working data set, respectively.
§
R free was calculated with 5% of the diffraction data that were not used during refinement.