6TL5
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
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 | 2019-03-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91840 |
Spacegroup name | H 3 |
Unit cell lengths | 152.060, 152.060, 172.090 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 76.040 - 2.210 |
R-factor | 0.18027 |
Rwork | 0.178 |
R-free | 0.22151 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6fe2 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.609 |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 76.040 | 2.330 |
High resolution limit [Å] | 2.210 | 2.210 |
Rmerge | 0.131 | 0.880 |
Number of reflections | 73962 | 10814 |
<I/σ(I)> | 7.9 | 2 |
Completeness [%] | 99.6 | 99.5 |
Redundancy | 4.7 | 4.3 |
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), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |