Table 1.
Summary of Data Collection, Phasing, and Refinement for SARS Orf7a
| Data Collectiona | ||||
|---|---|---|---|---|
| Space group and unit cell (Å) | P31 a = b = 37.10 Å, c = 55.33 Å | |||
| Data set | native | K2Pt(CN)4 | K2Pt(NO2)4 | K2PtCl4 |
| Wavelength (Å) | 0.90 | 1.5418 | 0.90 | 0.90 |
| X-ray source | APS 14BMb | Rigaku | APS 14BM | APS 14BM |
| Resolution (Å) (outer shell) | 20–1.8 (1.88–1.8) | 20–2.0 (2.09–2.0) | 20–2.0 (2.09–2.0) | 20–2.0 (2.09–2.0) |
| Observations/unique | 55,822/7,744 | 41,928/5,770 | 25,115/5,656 | 101,513/5,759 |
| Completeness (%) | 98.7 (100) | 99.3 (98.4) | 99.2 (100) | 99.1 (98.7) |
| Rsym (%) | 4.7 (29.7) | 7.3 (74.5) | 2.9 (14.8) | 5.1 (32.1) |
| I/σ | 34.9 (5.2) | 25.5 (1.9) | 47.7 (10.3) | 25.0 (4.0) |
| MIR Phasing Statisticsc | ||||
|---|---|---|---|---|
| Heavy atom sites | 1 | 1 | 2 | |
| Rcullis isomorphous/anomalous | 0.77/0.98 | 0.85/0.95 | 0.86/0.99 | |
| Phasing power isomorphous/anomalous | 0.98/0.35 | 0.58/0.55 | 0.55/0.28 | |
| Figure of merit | 0.38 | |||
| Refinement Summaryd | ||||
|---|---|---|---|---|
| Resolution (Å) | 20–1.8 (1.88–1.8) | |||
| Reflections Rwork/Rfree | 7,741 (422) | |||
| No. protein atoms/solvent | 534/142 | |||
| Rwork overall (outer shell) (%) | 22.3 (30.1) | |||
| Rfree overall (outer shell) (%) | 27.5 (31.8) | |||
| Rmsd bond length (Å)/angles (°) | 0.005/1.3 | |||
| Rmsd dihedral/improper (°) | 25.8/0.69 | |||
| Ramachandran plot | ||||
| Most favored/additional (%) | 94.8/5.2 | |||
| Est. coordinate error (Å) | 0.24 | |||
a
Values as defined in SCALEPACK (Otwinowski and Minor, 1997).
b
Advanced Photon Source, Beamline 14BM.
c
Values as defined in SHARP (Morris et al., 2003).
d
Values as defined in CNS (Brunger et al., 1998).