Table I.
Data Collection and Refinement Statistics
| HLA-B*2705:pVIPR | HLA-B*2709:pVIPR | ||
|---|---|---|---|
| Data Collection | |||
| Space group | P21 | P21 | |
| Unit cell (Å) | a = 51.3, b = 81.8, c = 65.6, β = 107.6° |
a = 51.2, b = 81.6, c = 65.3, β = 107.5° |
|
| Resolution (Å)a | 50.0–1.47 (1.53–1.47) | 29.1–2.20 (2.28–2.20) | |
| Unique reflectionsa | 84,476 (8,185) | 25,005 (2,495) | |
| Redundancya | 4.2 (3.3) | 3.1 (3.0) | |
| Completeness (%)a | 97.6 (95.2) | 95.8 (96.8) | |
| I/σIa | 13.3 (2.2) | 9.7 (4.1) | |
| Rsym a , b | 0.078 (0.314) | 0.123 (0.346) | |
| Refinement | |||
| Rcryst a , c | 0.128 (0.184) | 0.188 (0.21) | |
| Rfree a , d | 0.178 (0.286) | 0.244 (0.27) | |
| Heavy chain | No. atoms/average B factor [Å2] | 2,355/18.7 | 2,275/36.9 |
| β2m | No. atoms/average B factor [Å2] | 864/22.8 | 850/40.8 |
| Peptide | No. atoms/average B factor [Å2] | 159/16.5 | 100/35.2 |
| Water | No. molecules/average B factor [Å2] | 721/35.9 | 342/50.2 |
| Estimated overall coordinate error (Å)e |
0.06 | 0.22 | |
| Rmsdf from ideal geometry | |||
| Bond length (Å) | 0.01 | 0.01 | |
| Bond angles (°) | 1.4 | 1.3 | |
| PDB entry code | 1ogt | 1of 2 |
a
Values in parentheses refer to the highest resolution shell.
b
Rsym = Σh Σi ∣ Ih,i − <Ih> ∣/ΣhΣiIh,i.
c
Rcryst = Σh ∣ Fo − Fc∣/Σ Fo Working set; no σ cut-off applied.
d
Rfree is the same as Rcryst, but calculated on 5% of the data excluded from refinement.
e
Estimated overall coordinate error based on Rfree as calculated by REFMAC 5.0.
f
Root mean squared deviation from target geometries.