6XZX
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 | 62.841, 70.985, 120.802 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.401 - 1.550 |
| R-factor | 0.2013 |
| Rwork | 0.200 |
| R-free | 0.22410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xze |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.911 |
| 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] | 62.850 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.083 | 1.793 |
| Rpim | 0.025 | 0.526 |
| Number of reflections | 79244 | 5757 |
| <I/σ(I)> | 12.2 | 1.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.1 | 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 pH 9. Inhibitor:150 mM NaCl, 10% DMSO, 50 mM Tris pH 7 |
