Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Crystal 1 | ||||
|---|---|---|---|---|
| Data set | Crystal 2 | Peak | Inflection | Remote |
| Data collection | ||||
| Wavelength () | 1.0000 | 0.9788 | 0.9791 | 1.0000 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Unit-cell parameters () | a = 36.2, b = 97.6, c = 149.4 | a = 36.4, b = 97.7, c = 149.3 | a = 36.5, b = 97.6, c = 149.2 | a = 36.1, b = 97.7, c = 149.1 |
| Space group | P212121 | P212121 | P212121 | P212121 |
| Resolution () | 50.002.00 (2.072.00) | 46.422.40 (2.492.40) | 46.382.40 (2.492.40) | 49.692.30 (2.382.30) |
| Total/unique reflections | 437740/37049 | 107909/39900 | 99339/39328 | 124166/44988 |
| Mean I/(I) | 28.9 (2.3) | 6.8 (1.9) | 6.4 (1.7) | 6.5 (2.1) |
| R merge (%)† | 5.9 (35.9) | 7.8 (34.3) | 8.4 (35.8) | 9.0 (35.7) |
| Completeness (%) | 97.7 (84.1) | 99.3 (98.0) | 97.7 (96.5) | 99.3 (99.8) |
| Multiplicity | 5.8 (4.4) | 2.70 (2.71) | 2.53 (2.53) | 2.76 (2.71) |
| V M (3Da1) | 2.40 | |||
| Solvent content (%) | 48.72 | |||
| Refinement | ||||
| R work/R free (%) | 18.8/22.9 | |||
| No. of subunits in asymmetric unit | 2 | |||
| No. of non-H protein atoms | 3676 | |||
| No. of water molecules | 211 | |||
| No. of glycerol molecules | 2 | |||
| R.m.s.d., bonds () | 0.007 | |||
| R.m.s.d., angles () | 1.014 | |||
| Mean B factor (2) | 45.7 | |||
| Ramachandran analysis (%) | ||||
| Favored regions | 98.5 | |||
| Allowed regions | 1.5 | |||
| Outliers | 0 | |||
| PDB code | 4g3a | |||
†
R
merge = 
, where I(hkl) is the intensity of reflection hkl, 
is the sum over all reflections and 
is the sum over i measurements of reflection hkl.