4QSI
Crystal structure of human carbonic anhydrase isozyme II with 5-{[(4-tert-buthyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-2-chlorobenzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-05-17 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.062, 40.918, 71.594 |
Unit cell angles | 90.00, 104.01, 90.00 |
Refinement procedure
Resolution | 24.360 - 1.950 |
R-factor | 0.162 |
Rwork | 0.157 |
R-free | 0.20900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.018 |
RMSD bond angle | 1.892 |
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] | 24.361 | 24.360 | 2.060 |
High resolution limit [Å] | 1.800 | 6.170 | 1.950 |
Rmerge | 0.048 | 0.025 | 0.263 |
Rmeas | 0.030 | 0.300 | |
Rpim | 0.010 | 0.120 | |
Total number of observations | 3752 | 14345 | |
Number of reflections | 16250 | ||
<I/σ(I)> | 28.1 | 61.2 | 6.3 |
Completeness [%] | 93.6 | 96.4 | 89.1 |
Redundancy | 6.8 | 6.7 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.1M sodium BICINE, pH 9, 3.1M sodium malonate pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K |