Table 1.
Data collection and refinement statistics
| Data collection statistics | |
| PDB ID | 7R2V |
| Wavelength (Å) | 1.00004 |
| Resolution range | 86.59–2.53 (2.89–2.53) |
| Space group | P 1 21 1 |
| Unit cell | 67.18, 100.31, 90.87 (Å) |
| 90, 107.66, 90 (°) | |
| Data-scaling software | autoPROC, AIMLESS, (STARANISO) |
| Unique reflections | 19,046 (5,869) |
| Rmeas (%) | 18.8 (99.9) |
| Rpim (%) | 8.7 (40.0) |
| Multiplicity | 5 (6.2) |
| CC1/2 | 0.989 (0.664) |
| Mean I/ σ(I) | 6.8 (1.6) |
| Completeness | |
| Spherical (%) | 99.8 (7.7) |
| Elipsoidal (%) | 99.8 (65) |
| Refinement | |
| Rwork/Rfree/test set (%) | 0.196/0.254/4.97 |
| Wilson B factor (Å) | 57.062 |
| Clashscore | 3 |
| Raachandran outliers (%) | 0.5 |
| Sidechain outliers (%) | 5.1 |
| RSRZ outliers (%) | 3.4 |
Values provided in parentheses are for the highest resolution shell. The I/σ(I) > 1.2 was automatically used by the STARANISO server for the highest resolution shell limit. The data was further limited based on analysis of density maps. Rmeas, multiplicity-independent R-factor introduced by Diederichs that indicates the real precision of the measurement, independent of the multiplicity of the reflection; Rpim, precision of the averaged merged intensity measurements; Rwork, working R-factor of the refined structure; Rfree, a residual function calculated during structure refinement in the same way as the conventional R factor, but applied to a small subset of reflections that are not used in the refinement of the structural model. The purpose is to monitor the progress of refinement and to check that the R factor is not being artificially reduced by the introduction of too many parameters; RSRZ, the real-space R-value (RSR) is a measure of the quality of fit between a part of an atomic model (in this case, one residue) and the data in real space. RSR Z-score (RSRZ) is a normalisation of RSR specific to a residue type and a resolution bin.