Table 1.
Data collection and refinement statistics for wildtype Qua1. Values in parenthesis indicate statistics for the highest resolution shell.
| SeMet1 | native2 | |||
|---|---|---|---|---|
| Data collection | ||||
| Space group | P41212 | P212121 | ||
| Cell dimensions (Å) | a = b = 37.91 | a = 33.89, | ||
| c = 158.33 | b = 42.96, | |||
| c = 154.64 | ||||
|
SeMet (peak) |
SeMet (remote) |
SeMet (inflection) |
native | |
| Wavelength (Å) | 0.9787 | 0.9184 | 0.9792 | 0.9795 |
| Resolution (Å) | 50-2.50 (2.54-2.50) |
50-2.50 (2.54-2.50) |
50-2.50 (2.54-2.50) |
50-2.04 (2.08-2.04) |
| Total reflections | 66156 | 66714 | 67549 | 111657 |
| Unique reflections | 4516 (221) | 4543 (214) | 4604 (233) | 15152 (717) |
| Rsym (%) | 4.4 (10.0) | 4.0 (9.8) | 3.8 (9.9) | 4.8 (34.2) |
| I/σ(I) | 41.4 (28.0) | 47.0 (28.6) | 54.2 (28.9) | 33.7 (5.7) |
| Completeness (%) | 99.5 (100.0) | 99.4 (100.0) | 99.5 (100.0) | 99.9 (100.0) |
| Redundancy | 14.6 (15.2) | 14.7 (15.1) | 14.7 (15.4) | 7.4 (7.5) |
| Refinement | ||||
| Resolution (Å) | 37.55-2.04 | |||
| (2.20-2.04) | ||||
| Unique reflections | 15092 (2802) | |||
| Rwork | 19.9 (20.7) | |||
| Rfree | 24.5 (24.7) | |||
| Stereochemistry | ||||
| Res. in favored region (%) | 92.4 | |||
| Res. in allowed region (%) | 7.6 | |||
| Number of atoms | ||||
| Protein | 1685 | |||
| Water | 103 | |||
| B factors | ||||
| Protein | 40.88 | |||
| Water | 48.22 | |||
| Rmsd | ||||
| Bond lengths (Å) | 0.005 | |||
| Bond angles (°) | 0.751 | |||
| Residues not modeled | ||||
| A | −2, 196–200 | |||
| B | −2, 191–200 | |||
| C | −2, 196–200 | |||
| D | −2, 188–200 | |||
1
used for phasing and initial model building
2
used for structure refinement after molecular replacement with initial model from MAD data.