TABLE 1.
Data set | Native | M102RTrypsn | DTPA derivative (M102RTrypsin) | R167ETrypsin |
---|---|---|---|---|
Space group | P212121 | I422 | I422 | P41212 |
Unit cell (Å, °) | a = 38.1, b = 119.532, c = 231.725 | a = 101.1, c = 275.6 | a = 101.5, c = 275.6 | a = 55.3, c = 282.5 |
Resolution (Å) | 40-2.8 (2.8-2.95) | 40-2.2 (2.24-2.2) | 40-2.5 (2.64-2.5) | 40-1.8 (1.9-1.8) |
Completeness (%) | 99.0 (98.2) | 99.3 (99.5) | 100.0 (100.0) | 94.5 (75.3) |
Redundancy | 7.8 (7.4) | 7.8 (7.7) | 12.5 (11.7) | 7.0 (2.7) |
I (mean (S.D.)) | 18.7 (6.5) | 27.0 (6.0) | 19.4 (4.2) | 19.3 (2.8) |
Rsym | 0.077 (0.277) | 0.060 (0.366) | 0.084 (0.557) | 0.061 (0.355) |
Wilson B factor (Å2) | 39.6 | 36.0 | 56.4 | 15.7 |
Model and refinement data | ||||
Resolution (Å) | 40-2.8 (2.9-2.8) | 40-2.2 (2.2-2.28) | 40-1.8 (1.8-1.86) | |
Unique reflections | 26120 (2734) | 35308 (3097) | 39399 (2492) | |
Rcryst (%) | 22.5 (33.9) | 19.3 (24.3) | 18.0 (23.8) | |
Rfree (%, 5% of data) | 30.1 (46.6) | 22.2 (32.0) | 22.1 (30.0) | |
Contents of model | ||||
Residues (1–x) | A1–210, B1–212, C4–212, D3–210 | A1–102, A112–213, B1–107, B109–214 | A1–102, A111–213, B1–101, B112–214 | |
Waters | - | 190 | 323 | |
Other | - | 10 (SO4 × 2) | - | |
Atoms total | 6610 | 3505 | 3542 | |
Average B-factor (Å2) | ||||
Protein/waters | 38.1 | 40.5/64.2 | 17.9/26.1 | |
RMSD | ||||
Bond lengths (Å)/angles (°) | 0.008/1.19 | 0.007/0.978 | 0.010/1.18 | |
MolProbity statistics | ||||
Ramachandran | ||||
Favored/outliers (%) | 90.3/0.24 | 97.3/0.0 | 99.0/0.0 | |
Rotamer outliers (%) | 4.7 | 0.87 | 1.5 | |
Clash scorea | 24.1 (81st percentile) | 5.6 (98th percentile) | 45.6 (97th percentile) | |
Overall scorea | 2.92 (71st percentile) | 1.43 (99th percentile) | 1.36 (97th percentile) |
a The scores are ranked according to structures of similar resolution as formulated in MolProbity.