4PQ7
The crystal structure of the human carbonic anhydrase ii in complex with a sulfamide inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-12-12 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.397, 41.342, 71.798 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.850 |
Rwork | 0.156 |
R-free | 0.19600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.700 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.920 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.034 | 0.071 |
Number of reflections | 20026 | |
<I/σ(I)> | 35.8 | 13.6 |
Completeness [%] | 96.1 | 84.8 |
Redundancy | 4 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 1.4M Na-Citrate, 0.1M Tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |