6XZE
crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-04 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.601, 71.645, 121.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.667 - 1.540 |
R-factor | 0.1914 |
Rwork | 0.190 |
R-free | 0.21410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6g3v |
RMSD bond length | 0.006 |
RMSD bond angle | 0.850 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.16) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 62.600 | 1.580 |
High resolution limit [Å] | 1.540 | 1.540 |
Rmerge | 0.103 | 1.800 |
Rpim | 0.029 | 0.557 |
Number of reflections | 81860 | 5955 |
<I/σ(I)> | 11.4 | 1.2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.2 | 13.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl Inhibitor: 10 mM inhibitor solution (150 mM NaCl, 10% DMSO, 50 mM Tris pH 7) |