6EVR
Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-15 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.966 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.119, 71.064, 122.122 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.880 - 1.500 |
R-factor | 0.1862 |
Rwork | 0.184 |
R-free | 0.22270 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1jv0 |
RMSD bond length | 0.023 |
RMSD bond angle | 2.151 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.880 | 19.880 | 1.590 |
High resolution limit [Å] | 1.500 | 4.450 | 1.500 |
Rmerge | 0.049 | 0.031 | 0.654 |
Rmeas | 0.055 | 0.035 | 0.746 |
Total number of observations | 384284 | ||
Number of reflections | 87056 | 3559 | 13700 |
<I/σ(I)> | 13.93 | 40.59 | 2.04 |
Completeness [%] | 99.4 | 98.1 | 98 |
Redundancy | 4.414 | 4.326 | 4.423 |
CC(1/2) | 0.999 | 0.999 | 0.813 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 296 | 28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM |