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 |
