TABLE 1.
Data collection, phasing, and refinement statistics on globin crystals, space group P6222
| Beamline at ESRF | ID23-I | BM30A |
|---|---|---|
| Crystal parameters | ||
| Wavelength (Å) | 0.93 | 1.7389 |
| Unit cell parameters in Å and degrees (°) | a = b = 97.07, c = 140.10, α = β = 90, γ = 120 | a = b = 97.07, c = 140.10, α = β = 90, γ = 120 |
| Data collection | ||
| Resolution range (Å) | 30.06–2.3 (2.36–2.30)a | 50.06–3.2 (3.29–3.20)a |
| No. of observations | 57,993 (3605) | 60,276 (3599) |
| No. of unique reflections | 12,137 (688) | 11,480 (675) |
| Completeness (%) | 91.7 (77.4) | 93.3 (77.4) |
| <I/σ (I)> | 16.6 (2.2) | 14.9 (2.0) |
| Redundancy | 4.8 (5.2) | 5.2 (5.3) |
| Rsym (%)b | 4.8 (43.3) | 7.6 (56.7) |
| Phasing statistics | ||
| Anomalous difference (CC in %, given by SHELXE) | 35.21 | |
| Figure of merit | 0.335 | |
| Refinement statistics | ||
| Rcryst (%) | 21.4 | |
| Rfree (%)c | 25.1 | |
| Esu based on free R value | 0.17 | |
| Overall B-factor (Å2) | 38.1 | |
| Protein | 38.0 | |
| Heme | 33.4 | |
| Solvent | 41.2 | |
| Root mean square deviation in bond lengths (Å) | 0.029 | |
| Root means square deviation in bond angles (°) | 2.46 | |
a Values for the highest resolution shell are given in parentheses.
b Rsym = Σ|I − Iav|/ΣI|, where the summation is overall symmetry-equivalent reflections.
c Rfree values were calculated on 5% of the data (904 reflections) that were set aside in the minimization steps.