6ROF
Human Carbonic anhydrase II mutant T199V bound by 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-14 |
Detector | DECTRIS PILATUS3 R 200K-A |
Wavelength(s) | 1.54187 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.350, 41.460, 71.950 |
Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
Resolution | 21.160 - 1.500 |
R-factor | 0.1581 |
Rwork | 0.155 |
R-free | 0.19160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.977 |
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] | 30.544 | 30.544 | 1.580 |
High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
Rmerge | 0.018 | 0.090 | |
Rmeas | 0.026 | 0.022 | 0.117 |
Rpim | 0.012 | 0.009 | 0.077 |
Total number of observations | 118238 | 7560 | 9844 |
Number of reflections | 38381 | 1293 | 5256 |
<I/σ(I)> | 29.6 | 75.1 | 7.4 |
Completeness [%] | 98.5 | 99.1 | 93.7 |
Redundancy | 3.1 | 5.8 | 1.9 |
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 |