5TH4
Crystal Structure of 1-hydroxypyridine-2(1H)-thione bound to human carbonic anhydrase 2 L198G
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR591 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-02-20 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.5478 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.200, 41.333, 72.159 |
Unit cell angles | 90.00, 104.65, 90.00 |
Refinement procedure
Resolution | 40.000 - 1.470 |
R-factor | 0.18245 |
Rwork | 0.181 |
R-free | 0.21184 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.432 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 69.810 | 1.470 |
High resolution limit [Å] | 1.420 | 1.420 |
Rmerge | 0.045 | 0.582 |
Number of reflections | 43001 | |
<I/σ(I)> | 19.8 | |
Completeness [%] | 94.7 | 43.3 |
Redundancy | 5.75 | 0.77 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | Ammonium Sulfate, Tris, pH 8.0, VAPOR DIFFUSION, temperature 291K |