7NH8
Crystal structure of human carbonic anhydrase II with N-((1-(6-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)hexyl)-1H-1,2,3-triazol-4-yl)methyl)-4-sulfamoylbenzamide
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 | 2021-02-03 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.610, 41.700, 72.630 |
Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
Resolution | 41.299 - 1.369 |
Rwork | 0.162 |
R-free | 0.18990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4fik |
RMSD bond length | 0.013 |
RMSD bond angle | 1.893 |
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] | 41.299 | 1.400 |
High resolution limit [Å] | 1.369 | 1.369 |
Rmerge | 0.068 | 0.842 |
Rmeas | 0.074 | 0.932 |
Number of reflections | 52259 | 3841 |
<I/σ(I)> | 13.61 | 2.15 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 6.21 | 5.4 |
CC(1/2) | 0.999 | 0.719 |
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 |