Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| AB module (57250) | BC module (149408) | BC module (Se-SAD) | |
|---|---|---|---|
| PDB code | 4hu2 | 4huc | |
| Beamline | ID14-1, ESRF | ID14-1, ESRF | ID29, ESRF |
| Detector | ADSC Q210 | ADSC Q210 | Pilatus 6M |
| No. of images | 180 | 180 | 1800 |
| Oscillation interval () | 1.0 | 1.0 | 0.1 |
| Mosaicity () | 0.57 | 0.63 | 0.15 |
| Space group | C2 | I212121 | I212121 |
| Unit-cell parameters | |||
| a () | 114.4 | 116.0 | 116.1 |
| b () | 27.6 | 121.4 | 121.8 |
| c () | 68.0 | 123.3 | 124.5 |
| = () | 90.0 | 90.0 | 90.0 |
| () | 114.1 | 90.0 | 90.0 |
| Wavelength () | 0.93340 | 0.93340 | 0.97677 |
| Resolution () | 33.71.45 (1.531.45) | 58.01.86 (1.961.86) | 50.02.75 (2.902.75) |
| Total No. of reflections | 158723 (19668) | 514550 (50207) | 153521 (22186) |
| No. of unique reflections | 34254 (4636) | 71549 (9227) | 23295 (3369) |
| I/(I) | 21.6 (2.8) | 23.7 (3.1) | 13.7 (2.6) |
| Multiplicity | 4.6 (4.2) | 7.2 (5.4) | 6.6 (6.6) |
| Completeness (%) | 98.9 (94.1) | 98.1 (87.6) | 99.9 (99.9) |
| R merge (%) | 3.8 (48.9) | 6.5 (52.4) | 10.5 (82.2) |
| Wilson B value (2) | 17.6 | 22.3 | 74.9 |
| CC_anom | 0.423 (0.29) | ||
| Refinement | |||
| R cryst (%) | 16.2 | 16.5 | |
| R free (%) | 21.8 | 18.7 | |
| No. of atoms/B factor (2) | |||
| Overall | 1818/20.3 | 4570/24.9 | |
| Protein | 1499/17.8 | 4040/23.7 | |
| Ligands | 10/31.2 [sulfate] | 50/44.7 [acetate, Na+] | |
| Water | 309/32.1 | 480/32.8 | |
| R.m.s.d. from ideal geometry | |||
| Bond lengths () | 0.009 | 0.013 | |
| Bond angles () | 1.44 | 1.48 | |
| Ramachandran plot (%) | |||
| Residues in preferred regions | 98.3 | 95.9 | |
| Residues in allowed regions | 1.7 | 4.1 | |
| Outliers | 0 | 0 | |