7QGX
Human carbonic anhydrase II in complex with 3-((5-chloro-4-(4-chlorophenyl)thiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid
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 | 2021-09-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.976300 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.219, 41.020, 72.010 |
Unit cell angles | 90.00, 104.31, 90.00 |
Refinement procedure
Resolution | 39.850 - 1.190 |
R-factor | 0.1884 |
Rwork | 0.186 |
R-free | 0.21110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.021 |
RMSD bond angle | 2.233 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.850 | 39.849 | 1.250 |
High resolution limit [Å] | 1.186 | 3.750 | 1.190 |
Rmerge | 0.130 | 0.332 | |
Rmeas | 0.122 | 0.149 | 0.393 |
Rpim | 0.072 | 0.091 | 0.231 |
Total number of observations | 4291 | 25682 | |
Number of reflections | 67066 | 1923 | 10299 |
<I/σ(I)> | 4.2 | 5.8 | 2.5 |
Completeness [%] | 87.1 | 78.1 | 91.8 |
Redundancy | 2.4 | 2.2 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Crystallization buffer was 0.1M sodium BICINE (pH 9.0) and 2M sodium malonate (pH 7.0) |