4QSJ
Crystal structure of human carbonic anhydrase isozyme XIII 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 | 2011-11-18 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8123 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.660, 57.780, 160.077 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.870 - 1.700 |
R-factor | 0.16781 |
Rwork | 0.164 |
R-free | 0.20422 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.025 |
RMSD bond angle | 2.278 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.112 | 39.110 | 1.790 |
High resolution limit [Å] | 1.629 | 5.380 | 1.700 |
Rmerge | 0.060 | 0.028 | 0.377 |
Number of reflections | 57690 | ||
<I/σ(I)> | 18.1 | 23.4 | 2 |
Completeness [%] | 99.2 | 93.1 | 99.3 |
Redundancy | 5.2 | 5 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 0.1M sodium citrate (pH 5.5), 0.2M sodium acetate (pH 4.5), 28% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |