6Y00
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) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.572, 71.384, 121.397 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.699 - 1.370 |
R-factor | 0.1988 |
Rwork | 0.198 |
R-free | 0.21840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xze |
RMSD bond length | 0.006 |
RMSD bond angle | 0.929 |
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] | 61.500 | 1.410 |
High resolution limit [Å] | 1.370 | 1.370 |
Rmerge | 0.063 | 1.250 |
Rpim | 0.019 | 0.522 |
Number of reflections | 114640 | 8252 |
<I/σ(I)> | 14.6 | 1 |
Completeness [%] | 99.9 | 98.3 |
Redundancy | 12.5 | 7.4 |
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 pH 9. Inhibitor: 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7 |