8OTP
Crystal structure of human carbonic anhydrase II with 1-cyclopropyl-6-fluoro-4-oxo-7-(4-(4-sulfamoylbenzoyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
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 | 2021-03-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.310, 41.530, 72.340 |
Unit cell angles | 90.00, 104.34, 90.00 |
Refinement procedure
Resolution | 41.020 - 1.400 |
Rwork | 0.124 |
R-free | 0.17700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.863 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.020 | 1.430 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.074 | 0.504 |
Rmeas | 0.081 | 0.614 |
Number of reflections | 41288 | 1311 |
<I/σ(I)> | 16.51 | 2.24 |
Completeness [%] | 84.9 | 36.5 |
Redundancy | 5.72 | 3.08 |
CC(1/2) | 0.998 | 0.706 |
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 |