7Q0E
Human Carbonic Anhydrase II in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate
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 | 2016-07-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9797 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.161, 41.347, 71.990 |
Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
Resolution | 40.860 - 1.300 |
R-factor | 0.1303 |
Rwork | 0.126 |
R-free | 0.16910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.304 |
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] | 69.770 | 69.770 | 1.370 |
High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
Rmerge | 0.047 | 0.354 | |
Rmeas | 0.100 | 0.054 | 0.409 |
Rpim | 0.038 | 0.021 | 0.153 |
Total number of observations | 394810 | 12916 | 56892 |
Number of reflections | 57251 | 1949 | 8135 |
<I/σ(I)> | 13.3 | 27.7 | 5.5 |
Completeness [%] | 96.8 | 99 | 94.6 |
Redundancy | 6.9 | 6.6 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | Crystallization buffer: 0.1M sodium bicine (pH 9.0), 0.2 M ammonium sulfate and 2M sodium malonate (pH 7.0) |