4PZH
Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-tetrafluoro-4[(2-hydroxyethyl)sulfonyl]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 | 2013-05-21 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.098, 40.965, 71.690 |
Unit cell angles | 90.00, 104.14, 90.00 |
Refinement procedure
Resolution | 40.820 - 1.060 |
R-factor | 0.138 |
Rwork | 0.135 |
R-free | 0.16200 |
Structure solution method | MR |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.026 |
RMSD bond angle | 2.588 |
Data reduction software | XDS |
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] | 69.517 | 69.520 | 1.120 |
High resolution limit [Å] | 1.059 | 3.350 | 1.060 |
Rmerge | 0.045 | 0.376 | |
Total number of observations | 23600 | 72864 | |
Number of reflections | 100624 | ||
<I/σ(I)> | 15.9 | 10.8 | 2 |
Completeness [%] | 93.5 | 99.1 | 77.6 |
Redundancy | 6.7 | 6.7 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 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 |