6EX1
Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -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 | 62.980, 71.467, 120.942 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.600 |
R-factor | 0.21538 |
Rwork | 0.214 |
R-free | 0.24370 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1jv0 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.166 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.690 |
High resolution limit [Å] | 1.590 | 4.720 | 1.590 |
Rmerge | 0.072 | 0.060 | 1.405 |
Rmeas | 0.086 | 0.073 | 1.698 |
Total number of observations | 229251 | ||
Number of reflections | 72418 | 2974 | 11109 |
<I/σ(I)> | 7.27 | 18.24 | 0.69 |
Completeness [%] | 98.4 | 96.5 | 95 |
Redundancy | 3.166 | 2.996 | 3.06 |
CC(1/2) | 0.994 | 0.991 | 0.519 |
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 |