4QJX
Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-11-20 |
Detector | MAR555 FLAT PANEL |
Wavelength(s) | 0.815 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 56.822, 56.822, 159.608 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.530 - 1.950 |
R-factor | 0.195 |
Rwork | 0.190 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.018 |
RMSD bond angle | 1.890 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 56.822 | 56.820 | 2.060 |
High resolution limit [Å] | 1.950 | 6.170 | 1.950 |
Rmerge | 0.040 | 0.537 | |
Rmeas | 0.040 | 0.570 | |
Rpim | 0.010 | 0.150 | |
Total number of observations | 8319 | 40195 | |
Number of reflections | 19979 | ||
<I/σ(I)> | 20.9 | 37.1 | 5.8 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 14 | 11 | 14.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 0.1M sodium citrate (pH 5.5), 0.2M sodium acetate (pH 4.5), 28% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |