Table 1.
R1–R7 data collection, phasing and refinement statistics
| Data collection | P1 | P21 Nat A | P21 Nat B | P21 Pk | P21 Rm |
|---|---|---|---|---|---|
| Wavelength (Å) | 0.979 | 0.979 | 0.979 | 0.979 | 0.976 |
| Resolution (Å) | 30–2.1 (2.2–2.1) | 50–3. (3.1–3.0) | 50–2.5 (2.6–2.5) | 42–2.4 (2.5–2.4) | 42–2.8 (2.9–2.8) |
| Space group | P1 | P21 | P21 | ||
| Unit cell (Å) | a=29.4 b=50.8 c=76.8 α=104.3 β=92.4 γ=99.8 | a=58.6 b=59.7 c=68.3 β=95.5 | a=36.5 b=98.7 c=140.8 β=97.2 | a=36.5 b=98.7 c=140.8 β=97.2 | a=36.5 b=98.7 c=140.8 β=97.2 |
| Total data | 26 128 | 38 501 | 96 598 | 84 955 | 59 212 |
| Unique data | 18 701 | 9260 | 34 051 | 28 695 | 24 204 |
| Mean (<I/σ>) | 14.3 (2.6) | 6.5 (1.6) | 10.1 (2.0) | 10.3 (1.1) | 5.2 (1.4) |
| Rmerge | 3.1 (12.9) | 11.8 (22.6) | 7.1 (37.2) | 4.9 (26.8) | 8.8 (38.1) |
| Completeness (%) | 99.9 (72.0) | 96.6 (95.5) | 96.9 (81.8) | 89.8 (73.6) | 99.2 (99.2) |
| Phasing power | 0.806 | 0.308/0.348 0.607/– | |||
| FOM acentric/centric | 0.249/0.155 | 0.249/0.155 | |||
| Rcullis iso/ano acentric/centric | −/− 0.879/− | 0.746/0.608 0.920/− | |||
| Refinement statistics | |||||
| Rwork (%) | 23.8 | 25.7 | 23.1 | ||
| Rfree (%) | 27.0 | 28.7 | 26.9 | ||
| Number of residues | |||||
| Protein | 363 | 371 | 751 | ||
| Solvent | 59 | 45 | |||
| RMSD | |||||
| Bond lengths (Å) | 0.006 | 0.005 | 0.005 | ||
| Bond Angles (deg) | 0.957 | 0.77 | 0.91 | ||
| Average temperature factors (Å) | 29.3 | 45.3 | 44.4 | ||
| Model quality (Ramachandran plot) | |||||
| Residues in most favoured regions (%) | 95 | 93.5 | 95 | ||
| Residues in additional allowed regions (%) | 5 | 6.5 | 5 | ||
| Values in parenthesis are for the highest resolution shell. | |||||