3MHI
Crystal structure of human carbonic anhydrase isozyme II with 4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-03-13 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.242, 41.240, 71.950 |
Unit cell angles | 90.00, 104.43, 90.00 |
Refinement procedure
Resolution | 21.100 - 1.700 |
R-factor | 0.167 |
Rwork | 0.162 |
R-free | 0.21500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.029 |
RMSD bond angle | 2.234 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 21.101 | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.045 | 0.185 |
Total number of observations | 33975 | |
Number of reflections | 26639 | |
<I/σ(I)> | 31.2 | 10.7 |
Completeness [%] | 99.9 | 99.3 |
Redundancy | 9.4 | 8.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 9 | 293 | 0.1M Na-bicine pH 9, 2.6M Na-malonate pH 7, VAPOR DIFFUSION, temperature 293K |