4Q08
Crystal structure of chimeric carbonic anhydrase XII with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-23 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.821, 41.058, 71.468 |
Unit cell angles | 90.00, 103.56, 90.00 |
Refinement procedure
Resolution | 40.650 - 1.070 |
R-factor | 0.131 |
Rwork | 0.128 |
R-free | 0.15600 |
Structure solution method | MR |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.024 |
RMSD bond angle | 2.492 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.058 | 41.060 | 1.120 |
High resolution limit [Å] | 1.065 | 3.370 | 1.060 |
Rmerge | 0.024 | 0.339 | |
Total number of observations | 11396 | 26510 | |
Number of reflections | 98666 | ||
<I/σ(I)> | 14 | 19.8 | 2 |
Completeness [%] | 93.7 | 99.2 | 75 |
Redundancy | 3.1 | 3.3 | 2.3 |
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 |