Table 3.
X-ray crystallography statistics of USBs bound hCA IX-mimic and hCA II structures.
| Sample PDB ID | hCA IX-mimic: U- CH3 5JN1 |
hCA IX-mimic: U-F 5JN3 |
hCA IX-mimic: U- NO2 5JMZ |
hCA II: U-CH3 5JN7 |
hCA II: U-F 3N4D |
|---|---|---|---|---|---|
| Space Group Cell Dimensions (Å;°) | P21 a = 42 ± 0.8, b = 42 ± 0.8, c = 72 ± 0.5; β = 104 ± 0.3 | ||||
| Resolution (Å) | 29.1–1.51 (1.53–1.51) | 19.9–1.60 (1.63–1.60) | 19.9–1.90 (2.00–1.90) | 29.1–1.52 (1.55–1.52) | 20.0–1.55 (1.58–1.55) |
| Total Reflections | 65546 | 53075 | 61159 | 55980 | 63099 |
| Rsyma (%) | 5.8 (34.7) | 6.0 (50.0) | 5.8 (19.8) | 6.9 (48.9) | 7.8 (27.2) |
| I/Iσ | 31.0 (3.7) | 29.5 (3.1) | 19.4 (6.3) | 28.6 (3.2) | 25.5 (5.4) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 96.6 (96.7) | 96.4 (97.3) | 98.2 (98.7) |
| Rcrystb (%) | 16.1 (20.4) | 16.9 (22.8) | 16.7 (18.2) | 16.5 (24.5) | 16.1 (16.9) |
| Rfreec (%) | 18.4 (20.0) | 19.6 (20.2) | 19.9 (23.8) | 18.9 (33.0) | 18.8 (20.0) |
| # of Protein Atoms | 2048 | 2123 | 2046 | 2053 | 2093 |
| # of Water Molecules | 185 | 187 | 170 | 208 | 205 |
| # of Ligand Atoms | 22 | 21 | 23 | 22 | 21 |
| Ramachandran stats (%): Favored, allowed, outliers | 96.1, 4.0, 0.0 | 96.8, 3.2, 0.0 | 97.2, 2.8, 0.0 | 96.8, 3.2, 0.0 | 96.8, 3.2, 0.0 |
| Avg. B factors (Å2): Main-chain, Side-chain, Solvent, Ligandd | 14.2, 19.0, 26.3, 13.4 | 15.3, 19.6, 23.5, 23.7 | 18.6, 23.3, 28.7, 37.9 | 14.8, 19.3, 25.6, 27.7 | 13.8, 17.9, 23.3, 23.1 |
a
Rsym = (Σ|I - <I>|/Σ <I>) × 100.
b
Rcryst = (Σ|Fo - Fc|/Σ |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 parenthesis correspond to the highest resolution shell.