6YPW
Crystal structure for the complex of human carbonic anhydrase II and 4-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 11.2C |
Synchrotron site | ELETTRA |
Beamline | 11.2C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.387, 41.358, 72.075 |
Unit cell angles | 90.00, 104.39, 90.00 |
Refinement procedure
Resolution | 41.090 - 1.100 |
R-factor | 0.1152 |
Rwork | 0.114 |
R-free | 0.13200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3p58 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.802 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.360 | 1.110 |
High resolution limit [Å] | 1.100 | 1.100 |
Number of reflections | 88794 | 2400 |
<I/σ(I)> | 19.5 | |
Completeness [%] | 90.7 | 49.3 |
Redundancy | 6.3 | |
CC(1/2) | 0.999 | 0.831 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.2 M sodium citrate, 50 mM Tris pH 8.0 |