Table 3.
Data collection and refinement statistics
| HLA-GKGPPAALTL | HLA-GKLPAQFYIL | |
|---|---|---|
| Data collection statistics | ||
| Peptide | KGPPAALTL | KLPAQFYIL |
| Temperature (K) | 100 | 100 |
| X-ray source | BioCARS, APS | GM/CA-CAT, APS |
| Detector | Quantum 4 CCD | MARmosaic 300 CCD |
| Space group | P3221 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 76.9, 76.9, 151.9 | 58.6, 86.0, 111.6 |
| α, β, γ (°) | 90, 90, 120 | 90, 95.6, 90 |
| Resolution (Å) | 37.3–2.4 | 43.0–1.7 |
| Total no. of observations | 65,643 | 435,436 |
| No. of unique observations | 20,503 | 119,833 |
| Multiplicity | 3.20 | 3.63 |
| Data completeness (%) | 97.7 (93.4) | 99.4 (98.7) |
| I/σI | 24.4 (2.8) | 33.4 (2.9) |
| Rmerge (%)a | 6.1 (41.6) | 8.2 (58.9) |
| Refinement statistics | ||
| No. of reflections used | 19,333 | 113,595 |
| No. of reflections used for Rfree | 1072 | 6044 |
| Non-hydrogen atoms | ||
| Protein | 3138 | 6288 |
| Water | 113 | 993 |
| Cobalt | 1 | 2 |
| Chloride | 2 | — |
| Rcryst (%)b | 21.6 | 18.2 |
| Rfree (%)b | 29.9 | 22.6 |
| r.m.s.d from ideality | ||
| Bond lengths (Å) | 0.012 | 0.022 |
| Bond angles (°) | 1.7 | 1.9 |
| Ramachandran plot (%)c | ||
| Favoured regions | 95.8 | 98.1 |
| Allowed regions | 4.2 | 1.9 |
| B-factors (Å2) | ||
| Average main chain | 51.1 | 28.9 |
| Average side chain | 53.2 | 34.1 |
| Average water molecule | 48.1 | 45.6 |
| Cobalt | 42.4 | 84.7 |
| Chloride | 66.1 | — |
Values in parentheses are for the highest-resolution shell.
a
Rmerge = 100 Σ |Ihkl − 〈Ihkl〉| / ΣIhkl.
b
Rcryst = 100 Σhkl | |Fo| − |Fc| | / Σhkl |Fo| for all data except for 5% that was used for the Rfree calculation.
c
MolProbity.52