4QSB
Crystal structure of human carbonic anhydrase isozyme II with 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]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 | 2011-11-20 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8123 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.247, 40.984, 71.480 |
Unit cell angles | 90.00, 104.04, 90.00 |
Refinement procedure
Resolution | 18.320 - 1.400 |
R-factor | 0.192 |
Rwork | 0.188 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.025 |
RMSD bond angle | 2.392 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 18.755 | 18.750 | 1.480 |
High resolution limit [Å] | 1.373 | 4.430 | 1.400 |
Rmerge | 0.099 | 0.075 | 0.390 |
Rmeas | 0.100 | 0.500 | |
Rpim | 0.050 | 0.220 | |
Total number of observations | 5635 | 33936 | |
Number of reflections | 46809 | ||
<I/σ(I)> | 16.8 | 43.3 | 2.5 |
Completeness [%] | 99.7 | 91.8 | 99.9 |
Redundancy | 5 | 3.9 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 2.2M sodium malonate pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |