3M40
Crystal structure of human carbonic anhydrase isozyme II with 4-[N-(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-12-07 |
Detector | MAR555 FLAT PANEL |
Wavelength(s) | 0.8150 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.184, 41.165, 72.477 |
Unit cell angles | 90.00, 104.54, 90.00 |
Refinement procedure
Resolution | 14.380 - 1.600 |
R-factor | 0.16073 |
Rwork | 0.154 |
R-free | 0.22378 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.026 |
RMSD bond angle | 1.947 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 16.295 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.161 | 0.202 |
Total number of observations | 24834 | |
Number of reflections | 30141 | |
<I/σ(I)> | 10.2 | 6.4 |
Completeness [%] | 94.4 | 90.2 |
Redundancy | 5.9 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M Na-bicine pH 9.0, 2M Na-Malonate pH7.55, VAPOR DIFFUSION, SITTING DROP, temperature 293K |