4WUP
Crystal structure of human carbonic anhydrase isozyme I with 4-[(2-Hydroxyethyl)thio]benzenesulfonamide
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 | 2013-01-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.332, 71.284, 120.719 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.360 - 1.750 |
R-factor | 0.189 |
Rwork | 0.185 |
R-free | 0.23200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1CAB |
RMSD bond length | 0.020 |
RMSD bond angle | 2.012 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 71.284 | 71.280 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.068 | 0.345 | |
Rmeas | 0.091 | 0.070 | 0.370 |
Rpim | 0.025 | 0.020 | 0.100 |
Total number of observations | 733336 | 23056 | 106147 |
Number of reflections | 55864 | ||
<I/σ(I)> | 16.6 | 28.2 | 6.3 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 13.1 | 11.8 | 13.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | Crystallization buffer: 0.1M TrisHCl (pH 8.5), 0.2M ammonium acetate and 24% of PEG4000 |