4HT0
Crystal structure of human carbonic anhydrase isozyme II with the inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-11-16 |
Detector | MAR555 FLAT PANEL |
Wavelength(s) | 0.815 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.018, 40.898, 71.604 |
Unit cell angles | 90.00, 104.04, 90.00 |
Refinement procedure
Resolution | 19.800 - 1.600 |
R-factor | 0.172 |
Rwork | 0.168 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.029 |
RMSD bond angle | 2.562 |
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] | 19.800 | 19.800 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.061 | 0.051 | 0.123 |
Total number of observations | 4117 | 34420 | |
Number of reflections | 30222 | ||
<I/σ(I)> | 21.8 | 12.6 | 5.3 |
Completeness [%] | 96.5 | 75.8 | 97 |
Redundancy | 7.5 | 5.2 | 7.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 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 |