5TI0
Crystal Structure of 2-Hydroxycyclohepta-2,4,6-triene-1-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 | 2015-08-18 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.5478 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.123, 41.136, 71.865 |
Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
Resolution | 40.000 - 1.420 |
R-factor | 0.16432 |
Rwork | 0.163 |
R-free | 0.19574 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.024 |
RMSD bond angle | 2.325 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 69.590 | 1.420 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.049 | 0.582 |
Number of reflections | 46899 | |
<I/σ(I)> | 14.18 | |
Completeness [%] | 99.8 | 94.5 |
Redundancy | 6.32 | 3.3 |
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 |