4PYY
Crystal structure of human carbonic anhydrase isozyme II with inhibitor
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 | 2012-08-03 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.240, 41.519, 71.936 |
Unit cell angles | 90.00, 104.42, 90.00 |
Refinement procedure
Resolution | 23.760 - 1.750 |
R-factor | 0.154 |
Rwork | 0.149 |
R-free | 0.20000 |
Structure solution method | MR |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.020 |
RMSD bond angle | 2.138 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 24.602 | 24.600 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.068 | 0.133 | |
Total number of observations | 2803 | 12573 | |
Number of reflections | 24612 | ||
<I/σ(I)> | 10.8 | 5.6 | 4.6 |
Completeness [%] | 99.9 | 98.8 | 99.8 |
Redundancy | 3.6 | 3.4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 291K |