4Q06
Crystal structure of chimeric carbonic anhydrase IX with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-21 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.015, 41.343, 72.194 |
Unit cell angles | 90.00, 104.14, 90.00 |
Refinement procedure
Resolution | 40.740 - 1.150 |
R-factor | 0.14 |
Rwork | 0.137 |
R-free | 0.16800 |
Structure solution method | MR |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.024 |
RMSD bond angle | 2.448 |
Data scaling software | SCALA (3.3.20) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 70.006 | 70.010 | 1.210 |
High resolution limit [Å] | 1.149 | 3.630 | 1.150 |
Rmerge | 0.061 | 0.189 | |
Total number of observations | 18738 | 59789 | |
Number of reflections | 77998 | ||
<I/σ(I)> | 14.7 | 9.2 | 4 |
Completeness [%] | 91.4 | 97.2 | 72 |
Redundancy | 7 | 6.8 | 6.7 |
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, VAPOR DIFFUSION, SITTING DROP, temperature 291K |