4QJP
Crystal structure of human carbonic anhydrase isozyme XIII 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 | 2012-12-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.043, 57.544, 159.521 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.130 - 1.620 |
R-factor | 0.172 |
Rwork | 0.168 |
R-free | 0.20500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.025 |
RMSD bond angle | 2.441 |
Data reduction software | XDS |
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] | 159.521 | 159.520 | 1.710 |
High resolution limit [Å] | 1.620 | 5.120 | 1.620 |
Rmerge | 0.033 | 0.141 | |
Rmeas | 0.040 | 0.170 | |
Rpim | 0.020 | 0.070 | |
Total number of observations | 14386 | 43832 | |
Number of reflections | 65652 | ||
<I/σ(I)> | 26.3 | 45.2 | 8.1 |
Completeness [%] | 98.5 | 100 | 90 |
Redundancy | 6.5 | 6.2 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 0.1M sodium citrate (pH 5.5), 0.1M sodium acetate (pH 4.5), 26% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |