3MHL
Crystal structure of human carbonic anhydrase isozyme II with 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X12 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9720 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.712, 40.677, 70.716 |
Unit cell angles | 90.00, 104.13, 90.00 |
Refinement procedure
Resolution | 40.460 - 1.900 |
R-factor | 0.168 |
Rwork | 0.162 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.023 |
RMSD bond angle | 1.998 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.689 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.076 | 0.252 |
Total number of observations | 30321 | |
Number of reflections | 18388 | |
<I/σ(I)> | 37.9 | 7.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 15.3 | 11.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 9 | 293 | 0.1M Na-bicine pH 9, 2.6M Na-malonate pH 7, VAPOR DIFFUSION, temperature 293K |