4Q9Y
Crystal structure of 3-methylthiophenol 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 | 2014-04-30 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.5478 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.197, 41.442, 71.970 |
Unit cell angles | 90.00, 104.34, 90.00 |
Refinement procedure
Resolution | 35.620 - 1.550 |
R-factor | 0.16064 |
Rwork | 0.159 |
R-free | 0.19685 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.027 |
RMSD bond angle | 2.225 |
Data reduction software | APEX |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.620 | 1.590 |
High resolution limit [Å] | 1.550 | 1.550 |
Number of reflections | 33407 | |
Completeness [%] | 99.8 | 99.46 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 291 | Ammonium Sulfate, pH 8.0, VAPOR DIFFUSION, temperature 291K |