3MHO
Crystal structure of human carbonic anhydrase isozyme II with 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X13 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-12-18 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.81 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.130, 41.211, 72.076 |
Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
Resolution | 40.830 - 1.150 |
R-factor | 0.177 |
Rwork | 0.176 |
R-free | 0.19200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.006 |
RMSD bond angle | 1.182 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.211 | 1.210 |
High resolution limit [Å] | 1.150 | 1.150 |
Rmerge | 0.066 | 0.323 |
Total number of observations | 74865 | |
Number of reflections | 85194 | |
<I/σ(I)> | 20.3 | 4.1 |
Completeness [%] | 99.9 | 99.7 |
Redundancy | 6.7 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 9 | 293 | 0.1M Na-bicine pH 9, 2M Na-malonate pH 7, 0.2M ammonium sulfate , VAPOR DIFFUSION, temperature 293K |