4MO8
The crystal structure of the human carbonic anhydrase II in complex with N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-31 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.170, 41.220, 71.950 |
Unit cell angles | 90.00, 104.22, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.850 |
Rwork | 0.163 |
R-free | 0.19610 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.629 |
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] | 20.000 | 1.920 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.047 | 0.132 |
Number of reflections | 20161 | |
<I/σ(I)> | 25.7 | 6.6 |
Completeness [%] | 97.2 | 82.2 |
Redundancy | 4.7 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.4 M sodium citrate, 100 mM Tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |