8Q1A
The Crystal Structure of Human Carbonic Anhydrase IX in Complex with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-3 |
Synchrotron site | MAX II |
Beamline | I911-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-02-05 |
Detector | MARRESEARCH |
Wavelength(s) | 0.97898 |
Spacegroup name | H 3 |
Unit cell lengths | 152.630, 152.630, 171.060 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 61.730 - 2.350 |
R-factor | 0.16802 |
Rwork | 0.165 |
R-free | 0.21664 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.609 |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.800 | 2.480 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.099 | 0.434 |
Number of reflections | 60383 | 9002 |
<I/σ(I)> | 6.3 | 2 |
Completeness [%] | 97.5 | 99.5 |
Redundancy | 2 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 294 | CRYSTALLIZATION CONDITIONS: 1.0 M DI-AMMONIUM HYDROGEN PHOSPHATE, 0.1 M SODIUM ACETATE PH 4.5, PROTEIN 9 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |