7NH6
Crystal structure of human carbonic anhydrase II with 3-(3-((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)methyl)ureido)benzenesulfonamide
This is a non-PDB format compatible entry.
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 | 2020-02-11 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.0001 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.304, 41.199, 72.181 |
Unit cell angles | 90.00, 104.32, 90.00 |
Refinement procedure
Resolution | 39.966 - 1.280 |
Rwork | 0.152 |
R-free | 0.17540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4fik |
RMSD bond length | 0.016 |
RMSD bond angle | 1.994 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.200 | 1.300 |
High resolution limit [Å] | 1.280 | 1.280 |
Rmerge | 0.033 | 0.192 |
Rmeas | 0.039 | 0.217 |
Rpim | 0.021 | 0.139 |
Number of reflections | 62015 | 2964 |
<I/σ(I)> | 24.9 | 6.1 |
Completeness [%] | 99.7 | 97.2 |
Redundancy | 6.1 | 5.3 |
CC(1/2) | 0.999 | 0.972 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |