3HLJ
Crystal structure of human carbonic anhydrase isozyme II with 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE BW7B |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | BW7B |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-09-27 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 0.84230 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.140, 40.927, 72.036 |
Unit cell angles | 90.00, 104.23, 90.00 |
Refinement procedure
Resolution | 23.810 - 1.440 |
R-factor | 0.178 |
Rwork | 0.175 |
R-free | 0.20600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nns |
RMSD bond length | 0.009 |
RMSD bond angle | 1.245 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.5) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.456 | 1.520 |
High resolution limit [Å] | 1.438 | 1.440 |
Rmerge | 0.056 | 0.431 |
Total number of observations | 22437 | |
Number of reflections | 42194 | |
<I/σ(I)> | 7.015 | 1.7 |
Completeness [%] | 97.0 | 89.3 |
Redundancy | 4.1 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | Crystallization buffer was 0.1M sodium BICINE, pH9.0, 0.2M ammonium sulfate and 2M sodium malonate, pH7.0 made from 1M sodium BICINE and 3.4M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 298K |