4WW6
Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.214, 41.026, 71.774 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 40.910 - 1.060 |
R-factor | 0.131 |
Rwork | 0.128 |
R-free | 0.15100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.024 |
RMSD bond angle | 2.417 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.554 | 69.550 | 1.120 |
High resolution limit [Å] | 1.060 | 3.350 | 1.060 |
Rmerge | 0.031 | 0.350 | |
Rmeas | 0.050 | 0.040 | 0.430 |
Rpim | 0.019 | 0.010 | 0.170 |
Total number of observations | 676004 | 23735 | 75329 |
Number of reflections | 102717 | ||
<I/σ(I)> | 17.9 | 48.2 | 4.1 |
Completeness [%] | 95.4 | 99.2 | 83 |
Redundancy | 6.6 | 6.7 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.25 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate |