5DOG
Crystal structure of human carbonic anhydrase isozyme II with 2-(Benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)thio]benzene- sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-08-08 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.228, 41.249, 72.351 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 22.870 - 1.700 |
R-factor | 0.167 |
Rwork | 0.162 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.021 |
RMSD bond angle | 2.302 |
Data reduction software | MOSFLM |
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] | 22.871 | 22.870 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.021 | 0.155 | |
Rmeas | 0.049 | 0.030 | 0.230 |
Rpim | 0.026 | 0.020 | 0.120 |
Total number of observations | 94591 | 2993 | 13048 |
Number of reflections | 26789 | ||
<I/σ(I)> | 18.6 | 29.8 | 6.6 |
Completeness [%] | 99.8 | 98.6 | 99.2 |
Redundancy | 3.5 | 3.4 | 3.4 |
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 |