Table 2. X-ray Crystallography Statistics for Data Processing and Refinement of Ligand Bound CAIX-Mimic and CA II Crystal Structures.
| sample | CAIX-mimic_5e | CAIX-mimic_5d | CAII_5e |
|---|---|---|---|
| PDB accession no. | 4R5A | 4R59 | 4R5B |
| space group | P21 | ||
| cell dimensions (Å; deg) | a = 42 ± 0.4, b = 42 ± 0.4, c = 72 ± 0.3; β = 104 ± 0.4 | ||
| resolution (Å) | 20.0–1.64 | 19.9–1.74 | 19.86–1.50 |
| total reflections | 29753 | 35999 | 37836 |
| Rsyma (%) | 6.2 (31.0) | 7.0 (60.0) | 6.0 (41.5) |
| I/Iσ | 15.35 (3.7) | 18.74 (1.39) | 12.78 (2.87) |
| completeness (%) | 93.2 (87.9) | 92.0 (92.3) | 93.2 (96.5) |
| Rcrystb (%) | 15.5 (19.9) | 15.7 (28.2) | 15.7 (27.0) |
| Rfreec (%) | 18.5 (24.5) | 20.5 (34.4) | 18.5 (26.9) |
| no. of protein atoms | 2124 | 2111 | 2106 |
| no. of water molecules | 242 | 211 | 233 |
| no. of ligand molecules | 24 | 50e | 24 |
| Ramachandran stats (%): favored, allowed, outliers | 95.8, 3.44, 0.76 | 96.5, 3.5, 0.0 | 96.5, 2.69, 0.77 |
| av B factors (Å2): main-chain, side-chain, solvent, ligandd | 16.7, 21.3, 22.4, 29.8 | 16.5, 20.9, 36.4,28.0 | 21.1, 25.4, 32.6, 32.5 |
a
Rsym = (∑|I – ⟨I⟩|/∑ ⟨I⟩) × 100.
b
Rcryst = (∑|Fo – Fc|/∑ |Fo|) × 100
c
Rfree is calculated in the same way as Rcryst, except it is for data omitted from refinement (5% of reflections for all data sets).
d
Values in parentheses correspond to the highest resolution shell.
e
Total ligand atoms for both conformations of 5d, hence one conformation contains 25 atoms.