6RG3
Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(2-benzylpiperazin-1-yl)benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-26 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.827 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.364, 41.263, 71.918 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 41.090 - 1.320 |
R-factor | 0.1781 |
Rwork | 0.177 |
R-free | 0.19730 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4fik |
RMSD bond length | 0.013 |
RMSD bond angle | 1.815 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.090 | 41.090 | 1.410 |
High resolution limit [Å] | 1.320 | 3.720 | 1.320 |
Rmerge | 0.047 | 0.025 | 0.774 |
Rmeas | 0.055 | 0.030 | 0.921 |
Total number of observations | 188539 | ||
Number of reflections | 56341 | 2627 | 9999 |
<I/σ(I)> | 12.39 | 39.28 | 1.24 |
Completeness [%] | 99.2 | 99.3 | 98.7 |
Redundancy | 3.346 | 3.241 | 3.365 |
CC(1/2) | 0.999 | 0.999 | 0.643 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 286 | 1.5 M sodium citrate |