4WUQ
Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide
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 | 2013-05-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.601, 71.204, 119.935 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.230 - 1.750 |
R-factor | 0.176 |
Rwork | 0.173 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1CAB |
RMSD bond length | 0.022 |
RMSD bond angle | 2.099 |
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] | 119.935 | 119.930 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.043 | 0.411 | |
Rmeas | 0.078 | 0.050 | 0.440 |
Rpim | 0.021 | 0.010 | 0.120 |
Total number of observations | 726651 | 22781 | 105824 |
Number of reflections | 54897 | ||
<I/σ(I)> | 21.4 | 39.7 | 7.3 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 13.2 | 11.8 | 13.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.4 | 291 | Crystallization buffer: 0.1M TrisHCl (pH 8.5), 0.2M sodium acetate (pH 8.3), 28% of PEG3350. |