Table 1. Data-collection and refinement statistics for the MSBI1.176 WH1 protein structure.
Values in parentheses are for the highest resolution shell.
| S-SAD | S-SAD, native | Native | |
|---|---|---|---|
| Data collection | |||
| ESRF beamline | ID23-1 | ID23-1 | ID30B |
| Wavelength (Å) | 1.850 | 0.972 | 0.979 |
| No. of crystals | 7 | 1 | 1 |
| Space group | P21 | P21 | P21 |
| a, b, c (Å) | 104.86, 43.96, 107.71 | 104.86, 43.96, 107.71 | 32.38, 77.77, 47.68 |
| α, β, γ (°) | 90, 97.72, 90 | 90, 97.72, 90 | 90, 90.66, 90 |
| Resolution range (Å) | 19.91–2.30 (2.38–2.30) | 19.91–1.58 (1.63–1.58) | 40.65–1.53 (1.58–1.53) |
| R merge (%) | 11.20 (52.00) | 4.00 (92.70) | 4.09 (68.48) |
| R meas (%) | 11.70 (60.20) | 4.40 (101.10) | 4.45 (74.87) |
| CC1/2 (%) | 100.00 (98.10) | 99.90 (51.40) | 100.00 (85.00) |
| 〈I/σ(I)〉 | 33.30 (9.60) | 15.80 (1.30) | 20.91 (1.98) |
| Completeness (%) | 99.90 (98.30) | 98.30 (95.3) | 99.42 (96.93) |
| Multiplicity | 84.0 (28.5) | 3.7 (3.4) | 6.4 (6.1) |
| Refinement | |||
| Resolution range (Å) | 40.65–1.53 | ||
| No. of reflections | 35692 | ||
| R work/R free (%) | 18.55/21.16 | ||
| No. of atoms | |||
| Protein | 2028 | ||
| Water | 152 | ||
| Average B factors (Å2) | |||
| Protein | 29.98 | ||
| Water | 33.17 | ||
| R.m.s.d. | |||
| Bond lengths (Å) | 0.006 | ||
| Bond angles (°) | 1.080 | ||
| Ramachandran plot (%) | |||
| Favored | 99.61 | ||
| Allowed | 0.39 | ||
| PDB code | 6h24 | ||