3M67
Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X13 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-17 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8120 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.972, 41.007, 71.681 |
Unit cell angles | 90.00, 104.43, 90.00 |
Refinement procedure
Resolution | 25.130 - 1.800 |
R-factor | 0.181 |
Rwork | 0.176 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.027 |
RMSD bond angle | 2.061 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.656 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.052 | 0.222 |
Total number of observations | 24150 | |
Number of reflections | 22019 | |
<I/σ(I)> | 31.5 | 7 |
Completeness [%] | 99.3 | 99 |
Redundancy | 7.5 | 7.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M Na-bicine pH 9.0, 2M Na-Malonate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |