6QUT
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-11-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91840 |
Spacegroup name | H 3 |
Unit cell lengths | 151.730, 151.730, 174.400 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 75.860 - 1.960 |
R-factor | 0.17437 |
Rwork | 0.173 |
R-free | 0.20535 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6fe2 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.725 |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 75.860 | 2.070 |
High resolution limit [Å] | 1.960 | 1.960 |
Rmerge | 0.078 | |
Number of reflections | 106631 | 15512 |
<I/σ(I)> | 9.7 | 2 |
Completeness [%] | 99.2 | 99 |
Redundancy | 4 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 294 | 1.0 M DI-AMMONIUM HYDROGEN PHOSPHATE, 0.1 M SODIUM ACETATE PH 4.5, PROTEIN 10 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE) |