TABLE 2.
Data collection and refinement statistics
| PstWT | PstS89C/S285C | PstT201A | PstD207A | PstE178A | Pst-T4L | |
|---|---|---|---|---|---|---|
| Data collectiona | ||||||
| Space group | P21 | P21 | P21 | P22121 | P212121 | C2 |
| Cell dimensions | ||||||
| a, b, c | 36.55, 86.78, 122.27 Å | 35.96, 86.12, 122.02 Å | 65.53, 43.21, 133.20 Å | 35.32, 92.62, 225.92 Å | 44.64, 127.83, 158.36 Å | 194.87, 51.5, 107.92 Å |
| α, β, γ | 90, 96.14, 90° | 90, 97.48, 90° | 90, 99.37, 90° | 90° | 90° | 90, 91.01, 90° |
| Resolution | 30 to 1.98 Å (2.02 to 1.98 Å) | 36 to 2.6 Å (2.66 to 2.6 Å) | 44 to 2.0 Å (2.03 to 2.0 Å) | 58 to 2 Å (2.05 to 2.0 Å) | 79 to 2.3 Å (2.34 to 2.3 Å) | 73 to 2.6 Å (2.66 to 2.6 Å) |
| Rsym or Rmerge | 0.1 (0.65) | 0.04 (0.21) | 0.09 (0.42) | 0.06 (0.48) | 0.13 (0.81) | 0.08 (0.48) |
| I/σI | 12.3 (2.0) | 12.9 (2.2) | 10.1 (2.8) | 15.3 (2.5) | 10.3 (2.1) | 7.8 (1.8) |
| Completeness | 99.2% (98.1%) | 97.7% (97.8%) | 99.2% (98.7%) | 97.8% (91.0%) | 99.6% (97.7%) | 95.2% (91.8%) |
| Redundancy | 4.7 (4.5) | 2.2 (2.2) | 3.1 (3.1) | 5.4 (4.8) | 7.7 (7.3) | 2.1 (2.0) |
| Refinementa | ||||||
| Resolution | 30 to 1.98 Å (2.02 to 1.98 Å) | 36 to 2.6 Å (2.66 to 2.6 Å) | 44 to 2.0 Å (2.03–2.0 Å) | 58 to 2.0 Å (2.05 to 2.0 Å) | 79 to 2.3 Å (2.34 to 2.3 Å) | 73 to 2.6 Å (2.66 to 2.6 Å) |
| No. of reflections | 52,797 (2683) | 22,615 (2668) | 50,034 (1783) | 50,456 (3038) | 41,466 (2449) | 33,200 (2367) |
| Rwork/Rfree | 0.19/0.24 (0.32/0.35) | 0.23/0.26 (0.32/0.37) | 0.18/0.21 (0.24/0.29) | 0.19/0.24 (0.28/0.31) | 0.21/0.25 (0.31/0.35) | 0.19/0.24 (0.26/0.30) |
| No. of atoms (all) | 5802 | 5522 | 6226 | 5776 | 5701 | 5198 |
| Protein (chains/residues) | 2/678 | 2/679 | 2/693 | 2/689 | 2/680 | 2/635 |
| Ligands (sulfate) | 5 | |||||
| Water | 385 | 115 | 667 | 283 | 304 | 78 |
| B-factors | ||||||
| Protein | 47 | 65 | 31 | 34 | 55 | 58 |
| Ligands (sulfate) | 62 | |||||
| Water | 46 | 45 | 35 | 41 | 42 | 43 |
| Root mean square deviations | ||||||
| Bond lengths | 0.008 Å | 0.01 Å | 0.004 Å | 0.019 Å | 0.021 Å | 0.018 Å |
| Bond angles | 1.1° | 1.46° | 0.82° | 1.2° | 1.2° | 1.5° |
| Ramachandran statistics | ||||||
| Residues in favored regions | 648 (96.7%) | 657 (97.8%) | 669 (97.1%) | 669 (98%) | 650 (97%) | 612 (97.6%) |
| Residues in allowed region | 18 (2.7%) | 12 (1.8%) | 20 (2.9%) | 14 (2%) | 19 (2.8%) | 15 (2.4%) |
| Residues in outlier region | 4 (0.6%) | 2 (0.3%) | 0 (0%) | 0 (0%) | 1 (0.1%) | 0 (0%) |
| Crystallization conditions | 18% PEG 8000 | 18% PEG 8000 | 20% PEG 3350 | 20% PEG 3350 | 20% PEG 3350 | 20% PEG 3350 |
| 0.2 m MgCl2 | 0.2 m MgCl2 | 0.2 m NaNO3 | 0.2 m NaI | 0.2 m NaNO3 | 0.15 m K2SO4 | |
| 0.1 m HEPES, pH 7.5 | 0.1 m HEPES, pH 7 | |||||
| Cryo protectant added | 15% glycerol | 15% glycerol | 15% glycerol | 20% PEG 400 | 17% glycerol | 15% glycerol |
| PDB code | 4AQN | 4ARQ | 4ARM | 4ARL | 4ARP | 4ARJ |
a Values in parentheses are for highest resolution shell.