4KNJ
Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
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 | 2011-11-21 |
Detector | MAR555 FLAT PANEL |
Wavelength(s) | 0.815 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.988, 40.914, 71.339 |
Unit cell angles | 90.00, 104.14, 90.00 |
Refinement procedure
Resolution | 30.260 - 2.000 |
R-factor | 0.171 |
Rwork | 0.164 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.023 |
RMSD bond angle | 1.940 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.260 | 30.260 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.084 | 0.317 | |
Rmeas | 0.110 | 0.390 | |
Rpim | 0.050 | 0.190 | |
Total number of observations | 1835 | 8009 | |
Number of reflections | 15098 | ||
<I/σ(I)> | 6.7 | 9.2 | 3.7 |
Completeness [%] | 94.3 | 89.7 | 92.5 |
Redundancy | 3.9 | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 2.2M sodium malonate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |