Table 1.
Data collection and refinement statistics for new and previously deposited models
| Data Collection | ||||||
|---|---|---|---|---|---|---|
| Structure | StPrxQ-LUa | ApPrxQ-FF/LUb | ApPrxQ-LUc | |||
| Space group | C 2 2 21 | P 41 2 2 | P 64 2 2 | |||
| Unit cell a, b, c (Å) | 69.34, 78.65, 61.96 | 132.39, 132.39, 106.53 | 127.00, 127.00, 104.87 | |||
| Resolution (Å) | 50.00-1.40 (1.42-1.40)d | 50.00-2.00 (2.05-2.00)e | 50.00-2.30 (2.34-2.30)f | |||
| Completeness | 99.6 (42.0) | 95.5 (93.5) | 99.8 (99.5) | |||
| Unique reflections | 29551 | 63966 | 22182 | |||
| Multiplicity | 5.8 (2.2) | 12.1 (6.7) | 13.0 (8.1) | |||
| <I/σs> | 29.4 (1.8) | 38.0 (0.6) | 20.7 (0.4) | |||
| CC1/2 | 0.999 (0.809) | 0.999 (0.236) | 1.000 (0.162) | |||
| Refinement | 2YWN | Polished | 2CX4 | Polishedg | 2CX3 | Polishedh |
| Resolution range | 1.6 Å | 1.4 Å | 2.3 Å | 2.0 Å | 2.6 Å | 2.3 Å |
| R-factor (%) | 20.0 | 12.0 | 20.3 | 19.5 | 20.6 | 18.6 |
| R-free (%) | 22.1 | 14.9 | 26.3 | 23.4 | 24.7 | 22.4 |
| Molecules in AU | 1 | 1 | 8 | 4 | 4 | 2 |
| Protein residues | 150 | 151 | 1284 | 642 | 641 | 321 |
| Water molecules | 155 | 305 | 386 | 272 | 196 | 69 |
| Total non-H atoms | 1361 | 1573 | 10743 | 5694 | 5364 | 2714 |
| RMSD lengths (Å) | 0.005 | 0.008 | 0.007 | 0.01 | 0.009 | 0.010 |
| RMSD angles (°) | 1.2 | 1.1 | 1.1 | 1.1 | 1.2 | 1.15 |
| Ramachandran plot | ||||||
| ϕ, ψ-Preferred (%) | 98.6 | 99.3 | 84.7 | 96.7 | 89.1 | 94.3 |
| ϕ, ψ-Allowed (%) | 1.4 | 0.7 | 11.7 | 3.1 | 9.5 | 4.8 |
| ϕ, ψ-Outliers (%) | 0.0 | 0.0 | 3.6 | 0.2i | 1.4 | 1.0j |
| <B factors> (Å2)k | iso | aniso | iso | TLS | iso | TLS |
| Main chain | 14 | 15 | 49 | 55 | 65 | 77 |
| Side chains & waters | 19 | 21 | 49 | 66 | 65 | 84 |
| New PDB Code | -- | 4G2E | -- | 4GQC | -- | 4GQF |
Crystallization conditions as reported in the PDB header: 0.2M Ammonium Acetate, 0.1M HEPES, 25% PEG 3350, pH7.5, Vapor diffusion, Sitting drop, Temperature 293K.
Crystallization conditions as reported in the PDB header: Ammonium Sulfate, MES, TRIS, Sodium Chloride, Dithiothreitol, pH 7, Vapor diffusion, Sitting drop, Temperature 285K.
Crystallization conditions as reported in the PDB header: Ammonium Sulfate, 2-Propanol, TRIS Sodium Chloride, Dithiothreitol, pH 8, Vapor diffusion, Hanging drop, Temperature 293K.
Resolution cut-off previously 1.6 Å with R-meas in the highest resolution bin 12%; R-meas at 1.4 Å is 51%.
Resolution cut-off was previously 2.30 Å with R-meas ~120%; R-meas at 2.0 Å is 350%.
Resolution cut-off was previously 2.60 Å with R-meas ~160%; R-meas at 2.3 Å is 480%.
The polished version also contained 30 sulfate molecules.
The polished version also contained nine sulfate molecules.
Gly3, Thr50, and Glu52 in chain A which all have weak density.
Ala 91 in chain D with ϕ, ψ = −73.4, 26.7 is very close to an allowed region.
Individual atomic B-factors were refined anisotropically (aniso), isotropically (iso), or isotropically plus using TLS with one group per monomer (TLS).