7NZX
Crystal structure of chimeric carbonic anhydrase VA 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 | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97630 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.159, 41.334, 71.548 |
Unit cell angles | 90.00, 104.13, 90.00 |
Refinement procedure
Resolution | 69.380 - 1.330 |
R-factor | 0.1288 |
Rwork | 0.124 |
R-free | 0.17030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.017 |
RMSD bond angle | 2.332 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.384 | 69.384 | 1.400 |
High resolution limit [Å] | 1.328 | 4.200 | 1.330 |
Rmerge | 0.043 | 0.217 | |
Rmeas | 0.056 | 0.051 | 0.263 |
Rpim | 0.021 | 0.020 | 0.107 |
Total number of observations | 357152 | 12075 | 39203 |
Number of reflections | 53846 | 1822 | 6872 |
<I/σ(I)> | 20.4 | 41.6 | 6.5 |
Completeness [%] | 97.3 | 99.4 | 85.6 |
Redundancy | 6.6 | 6.6 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 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 |