Data collection and refinement statistics
Parentheses denote the highest resolution shell statistics.
| PAT-078 | PAT-352 | PAT-347 | PAT-494 | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P1 | C2221 | P21 | P1 |
| Cell dimensions | ||||
| a, b, c (Å) | 63.62, 70.49, 107.37 | 127.46, 209.99, 188.19 | 61.8, 85.8, 83.9 | 53.67, 64.00, 70.51 |
| α, β, γ (°) | 104.65, 99.27, 99.86 | 90, 90, 90 | 90, 111.3, 90 | 99.44, 108.40, 98.61 |
| Resolution (Å) | 50–1.80 (1.86–1.80) | 50–2.95 (3.06–2.95) | 50–1.75 (1.81–1.75) | 50–2.60 (2.69–2.60) |
| Rsym or Rmerge | 0.057 (0.66) | 0.157 (.810) | 0.061 (0.49) | 0.070 (0.39) |
| I/σI | 19.0 (1.6) | 10.7 (2.0) | 17.6 (1.9) | 11.5 (1.8) |
| Completeness (%) | 96.2 (96.0) | 99.3 (99.9) | 98.9 (98.1) | 97.9 (97.8) |
| Redundancy | 2.0 (2.0) | 4.8 (4.9) | 3.4 (3.4) | 2.0 (2.0) |
| Mosaicity (°) | 0.636 | 0.494 | 0.523 | 1.14 |
| Molecules in A.U. | 2 | 2 | 1 | 1 |
| Refinement statistics | ||||
| Resolution range (Å) | 20–1.80 | 30–2.95 | 20–1.75 | 30–2.60 |
| Rcryst (%) | 22.0 | 17.9 | 16.4 | 20.7 |
| Rfree (%) | 26.5 | 24.4 | 19.4 | 27.4 |
| Number of molecules | ||||
| Inhibitor | 2 | 4 | 1 | 1 |
| Zn+2/Ca+2/Na+1 | 4/2/4 | 4/2/4 | 2/1/2 | 2/1/0 |
| EDO | — | 3 | — | 1 |
| GOL | 2 | — | 7 | — |
| SCN- | 12 | — | — | 2 |
| Water | 614 | 51 | 495 | 18 |
| NAG | 4 | 4 | 2 | 2 |
| BMA | 2 | 1 | — | 2 |
| AA | — | — | — | 1 |
| LPA | — | — | 1 | — |
| Bond lengths (Å) | 0.011 | 0.011 | 0.010 | 0.011 |
| Bond angles (°) | 1.51 | 1.66 | 1.49 | 1.60 |
| Average B-factors (Å2) | ||||
| Main chain atoms | 37.7 | 60.4 | 22.2 | 69.7 |
| Side chain atoms | 39.7 | 62.1 | 24.4 | 70.6 |
| Inhibitor | 48.5 | 58.1 | 18.3 | 59.3 |
| Zn+2/Ca+2/Na+1 | 36.3/27.1/35.5 | 74.1/51.8/59.1 | 19.0/16.4/24.1 | 65.5/63.1 |
| EDO | — | 52.6 | — | 67.5 |
| GOL | 36.7 | — | 34.6 | — |
| SCN- | 51.8 | — | — | 77.0 |
| Water | 37.6 | 41.9 | 29.1 | 55.2 |
| NAG | 32.6 | 55.3 | 23.0 | 68.2 |
| BMA | 58.9 | 93.0 | — | 101.9 |
| AA | — | — | — | 54.2 |
| LPA | — | — | 36.2 | — |
| Ramachandran plot (%) | ||||
| Favored residues | 96.6 | 93.4 | 97.4 | 91.7 |
| Allowed residues | 3.2 | 6.2 | 2.6 | 7.2 |
| Outlier residues | 0.2 | 0.4 | 0 | 1.1 |
AA, arachidonic acid; A.U., asymmetric unit; BMA, beta-D-mannose; EDO, ethylene glycol; GOL, glycerol; I/σI, intensity/average intensity; NAG, N-acetyl-D-glucosamine; Rcryst, residual factor for crystal; Rfree, residual factor for random set of reflections; Rmerge, overal residual factor for data set; Rsym, residual factor for symmetry-related reflections.