3S8X
Crystal structure of human carbonic anhydrase isozyme II with 4-{[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}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 | 2010-11-14 |
Detector | MARMosaic, 225 mm |
Wavelength(s) | 0.9748 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.208, 41.180, 71.918 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 39.840 - 1.300 |
R-factor | 0.146 |
Rwork | 0.142 |
R-free | 0.17900 |
Structure solution method | MR |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.028 |
RMSD bond angle | 2.348 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.180 | 41.180 | 1.370 |
High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
Rmerge | 0.064 | 0.046 | 0.380 |
Total number of observations | 13292 | 62158 | |
Number of reflections | 56499 | ||
<I/σ(I)> | 26.2 | 12 | 2 |
Completeness [%] | 95.9 | 98.4 | 93.6 |
Redundancy | 7.6 | 6.9 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 9 | 298 | Na-Bicine 0.1M pH 9, Na-Malonate 2.2M pH 7, VAPOR DIFFUSION, temperature 298K |