Table 1 Data collection and refinement statistics
From: Characterization of a novel type of carbonic anhydrase that acts without metal cofactors
all2909 | Bn86287 | |||
|---|---|---|---|---|
Bicarbonate complex | Iodide complex | Bicarbonate complex | Iodide complex | |
Data collection | ||||
Space group | P21212 | P21212 | P21 | P21 |
Cell dimensions | ||||
a, b, c (Å) | 52.8, 83.7, 87.3 | 53.5, 83.0, 88.1 | 46.9, 194.3, 58.3 | 46.8, 192.9, 58.2 |
α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 96.9, 90.0 | 90.0, 96.5, 90.0 |
Resolution (Å) | 45.20–2.65 | 45.75–2.30 | 48.58–2.55 | 49.60–2.20 |
(2.79–2.65) | (2.42–2.30) | (2.69–2.55) | (2.32–2.20) | |
Rmerge (%) | 9.4 (69.4) | 5.8 (90.0) | 18.5 (39.3) | 9.8 (32.0) |
I/σI | 12.49 (2.39) | 25.18 (2.48) | 8.4 (3.8) | 14.6 (5.2) |
Completeness (%) | 100.00 (100.00) | 99.90 (99.60) | 99.8 (99.4) | 99.0 (97.2) |
Redundancy | 7.0 (7.1) | 13.6 (12.6) | 7.0 (6.9) | 7.0 (7.0) |
Refinement | ||||
Resolution (Å) | 45.20–2.65 | 45.75–2.30 | 48.57–2.55 | 49.60–2.20 |
No. reflections | 11758 | 18042 | 33627 | 51282 |
Rwork/Rfree (%) | 20.7/26.3 | 22.1/24.4 | 19.2/24.3 | 16.7/20.7 |
No. of atoms | ||||
Protein/ligand/ion/water | 2401/8/–/5 | 2411/–/2/12 | 7500/24/–/206 | 7538/–/6/581 |
B-factors | ||||
Protein/ligand/ion/water | 58.8/64.4/–/51.7 | 64.1/–/64.4/56.6 | 18.2/22.3/–/13.4 | 22.5/–/19.8/25.2 |
R.m.s deviations | ||||
Bond lengths (Å) | 0.007 | 0.013 | 0.007 | 0.007 |
Bond angles (°) | 0.917 | 1.688 | 0.877 | 0.756 |
Ramachandran plot | ||||
Favored/allowed/outliers | 95.0/5.0/0.0 | 96.3/3.7/0.0 | 96.0/4.0/0.0 | 97.4/2.6/0.0 |
PDB ID | 7C5V | 7C5W | 7C5X | 7C5Y |