4Q83
Crystal structure of 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-23 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.5478 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.395, 41.559, 72.130 |
| Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
| Resolution | 39.990 - 1.550 |
| R-factor | 0.17095 |
| Rwork | 0.169 |
| R-free | 0.19922 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.153 |
| Data reduction software | APEX |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.990 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 33572 | |
| Completeness [%] | 99.3 | 97.59 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 291 | Ammonium Sulfate, pH 8.0, VAPOR DIFFUSION, temperature 291K |
