4KNI
Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
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 | 2011-10-05 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.084, 40.998, 71.790 |
Unit cell angles | 90.00, 104.11, 90.00 |
Refinement procedure
Resolution | 17.600 - 1.800 |
R-factor | 0.169 |
Rwork | 0.163 |
R-free | 0.22500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.028 |
RMSD bond angle | 2.051 |
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] | 17.637 | 17.640 | 1.900 |
High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
Rmerge | 0.044 | 0.040 | 0.101 |
Rmeas | 0.060 | 0.140 | |
Rpim | 0.040 | 0.080 | |
Total number of observations | 1934 | 9264 | |
Number of reflections | 20965 | ||
<I/σ(I)> | 19.1 | 31.9 | 6.7 |
Completeness [%] | 94.6 | 94 | 91.5 |
Redundancy | 3.1 | 2.8 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.1M sodium BICINE pH 9, 0.2M ammonium sulfate, 2M sodium malonate pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K |