Table 2.
Crystallization data collection and refinement statistics
| KRASWT/HLA-A*03:01 (PDB ID 8DVG) |
|
|---|---|
| Data collection | |
| Diffraction source | NSLS-II X17-ID-2 |
| Wavelength (Å) | 0.979321 |
| Temperature (K) | 100 |
| Detector | Dectris EIGER X 16 M |
| Space group | P622 |
| a, b, c (Å) | 152.9, 152.9, 85.2 |
| α, β, γ (°) | 90, 90, 120 |
| Resolution range (Å) | 19.65–2.59 (2.69-2.59) |
| Total no. of reflections | 192,744 (18,422) |
| No. of unique reflections | 18,642 (1,809) |
| Completeness (%) | 99.6 (99.1) |
| Redundancy | 10.3 (10.1) |
| 〈I/σ(I)〉 | 9.0 (1.9) |
| Rmerge | 0.240 (1.18) |
| Rmeasa | 0.252 (1.24) |
| Rpimb | 0.077 (0.384) |
| CC1/2 | 0.99 (0.74) |
| Refinement | |
| Resolution range (Å) | 19.65–2.59 (2.66–2.59) |
| No. of reflections, working set | 17,735 |
| Rwork/Rfree | 0.191/0.0.228 (0.250/0.285) |
| Total atoms | |
| Protein | 3153 |
| Water molecules | 112 |
| Ligands | 72 |
| R.m.s. deviations | |
| Bonds (Å) | 0.002 |
| Angles (°) | 0.517 |
| Average B factors (Å2) | |
| Protein | 42.3 |
| Water molecules | 42.8 |
| Ligands | 101.6 |
| Ramachandran (%) | |
| Favorable | 97.9 |
| Outlier | 0 |
aRmeas = Sum(Sqrt(N/(N-1))(|IhI − <Ih>|)/Sum(<Ih>).
bRpim = Sum(Sqrt (1/N-1))(|IhI − <Ih>|)/Sum(<Ih>).