Table 1.
Statistics for data collection and processing, structure determination, and refinement
| Data collection, processing and phasing | λ1 (0.9791 Å) | λ2 (0.9793 Å) | λ3 (0.9315 Å) | λ4 (0.9788 Å) | C47S (0.9315 Å) |
| Resolution, Å | 30.0–2.4 | 30.0–2.4 | 30.0–2.4 | 30.0–2.4 | 30.0–1.6 |
| Unique reflections | 56,207 | 56,253 | 52,939 | 55,210 | 168,512 |
| Multiplicity | 3.9 | 4.0 | 2.0 | 3.8 | 2.1 |
| Completeness (final shell)* (%) | 93.7 (79.8) | 93.8 (80.0) | 88.3 (65.9) | 92.0 (79.3) | 83.3 (48.1) |
| Rsym† (final shell)* | 0.069 (0.197) | 0.062 (0.175) | 0.043 (0.125) | 0.059 (0.201) | 0.044 (0.279) |
| <I/σ> (final shell)* | 14.7 (3.4) | 16.3 (4.3) | 15.9 (4.6) | 17.3 (4.0) | 14.2 (2.1) |
| Phasing power‡ isom. (anom) | 5.61 (2.43) | 4.34 (1.88) | — (1.66) | 3.30 (2.21) | |
| Rcullis‡ isom. (anom) | 0.40 (0.57) | 0.41 (0.65) | — (0.62) | 0.49 (0.60) |
| Refinement statistics (30.0–1.6 Å) | |||
| Number of reflections | 168,900 /16,726 | Protein atoms | Mol A 2306; Mol B 2429; Mol C 2591; Mol D 2575 |
| R/Rfree (%) | 21.9 /24.6 | Solvent | 639 water molecules, 4 sulfate ions |
| rms deviations (bonds/angles) | 0.009 /1.4 | Mean B factors | Protease portion 33.7 Å2; Pro-region 53.1 Å2 |
*The final shell was 2.53–2.4 Å for the data at wavelengths λ1, λ2, λ3, and λ4, and 1.7–1.6 Å for the C47S data.
†Rsym = ∑|I − <I>|/∑<I> where I is the observed intensity and <I> is the average intensity for equivalent reflections.
‡Phasing power and Rcullis as defined in sharp (27).