Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Crystal | Apo YiuA crystal form 1 | Apo YiuA crystal form 2 |
|---|---|---|
| PDB code | 6b2x | 6b2y |
| Data collection | ||
| Beamline | GM-CA, APS | GM-CA, APS |
| Wavelength (Å) | 1.2828 | 1.2398 |
| Space group | P212121 | P1211 |
| a, b, c (Å) | 40.57, 94.97, 171.86 | 46.34, 96.66, 74.19 |
| α, β, γ (°) | 90, 90, 90 | 90, 100.67, 90 |
| V M † (Å3 Da−1) | 1.88 | 1.87 |
| Solvent content (%) | 34.72 | 34.18 |
| Resolution (Å) | 50.00–2.20 (2.24–2.20) | 50.00–1.77 (1.80–1.77) |
| Unique reflections | 34143 (1605) | 57167 (2821) |
| Completeness (%) | 98.6 (93.9) | 90.9 (91.1) |
| Multiplicity | 3.2 (3.0) | 5.1 (5.6) |
| CC1/2 | 99.4 (98.4) | 97.2 (97.6) |
| R merge (%) | 5.7 (24.8) | 6.9 (32.6) |
| R meas (%) | 6.8 (29.8) | 7.7 (36.1) |
| R p.i.m. (%) | 3.6 (16.2) | 3.3 (15.2) |
| Mean I/σ(I) | 15.3 (3.0) | 36.2 (5.0) |
| Refinement | ||
| Resolution (Å) | 41.47–2.20 (2.25–2.20) | 45.58–1.77 (1.81–1.77) |
| No. of non-anomalous reflections | 34079 | 57135 |
| Completeness (%) | 98.6 (94.6) | 90.9 (91.1) |
| R work (%) | 19.61 (23.56) | 18.60 (22.93) |
| R free ‡ (%) | 24.57 (31.04) | 21.87 (26.14) |
| Wilson B factor (Å2) | 35.155 | 27.173 |
| Average B factor, overall (Å2) | 38.42 | 31.16 |
| No. of protein atoms | 5151 | 5172 |
| No. of solvent atoms | 404 H2O, 2 Na, 2 Cl | 616 H2O, 3 Na |
| No. of molecules in asymmetric unit | 2 | 2 |
| R.m.s.d.‡, bonds (Å) | 0.008 | 0.007 |
| R.m.s.d., angles (°) | 0.992 | 0.856 |
| Ramachandran plot | ||
| Favored (%) | 95.09 | 97.11 |
| Allowed (%) | 3.99 | 2.59 |
| Outliers (%) | 0.92 | 0.3 |
| Clashscore | 8.62 | 5.89 |
| MolProbity score | 1.83 | 1.48 |
†
Matthews coefficient.
‡
The test set uses ∼5% of the data.