4QSA
Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}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 | 2011-11-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8123 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.121, 40.988, 71.645 |
Unit cell angles | 90.00, 104.06, 90.00 |
Refinement procedure
Resolution | 22.650 - 1.501 |
R-factor | 0.17 |
Rwork | 0.166 |
R-free | 0.20500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.024 |
RMSD bond angle | 2.289 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 23.166 | 23.170 | 1.580 |
High resolution limit [Å] | 1.501 | 4.740 | 1.500 |
Rmerge | 0.044 | 0.119 | |
Rmeas | 0.050 | 0.140 | |
Rpim | 0.020 | 0.060 | |
Total number of observations | 12411 | 27366 | |
Number of reflections | 38075 | ||
<I/σ(I)> | 17.3 | 32.6 | 8.5 |
Completeness [%] | 99.2 | 99.1 | 94.7 |
Redundancy | 7 | 9.6 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 2M sodium malonate pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |