5DRS
Crystal structure of human carbonic anhydraseisozyme II with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-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 | 2012-12-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.011, 40.891, 71.626 |
Unit cell angles | 90.00, 104.11, 90.00 |
Refinement procedure
Resolution | 40.740 - 1.100 |
R-factor | 0.147 |
Rwork | 0.144 |
R-free | 0.17300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.024 |
RMSD bond angle | 2.494 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.891 | 40.890 | 1.160 |
High resolution limit [Å] | 1.099 | 3.480 | 1.100 |
Rmerge | 0.048 | 0.225 | |
Rmeas | 0.054 | 0.060 | 0.280 |
Rpim | 0.021 | 0.020 | 0.130 |
Total number of observations | 573687 | 20514 | 50336 |
Number of reflections | 91906 | ||
<I/σ(I)> | 19.1 | 43.2 | 5.7 |
Completeness [%] | 95.9 | 99.5 | 79.5 |
Redundancy | 6.2 | 6.5 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer: 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 |