7BHH
4-(2-(3-(4-iodophenyl)selenoureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
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 | 2019-09-16 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.337, 41.344, 72.138 |
Unit cell angles | 90.00, 104.37, 90.00 |
Refinement procedure
Resolution | 41.050 - 1.400 |
R-factor | 0.1513 |
Rwork | 0.150 |
R-free | 0.17010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4fik |
RMSD bond length | 0.013 |
RMSD bond angle | 1.860 |
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] | 41.050 | 1.490 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.036 | 0.391 |
Rmeas | 0.043 | 0.484 |
Number of reflections | 92147 | 14333 |
<I/σ(I)> | 17.8 | |
Completeness [%] | 98.7 | |
Redundancy | 3.189 | |
CC(1/2) | 0.999 | 0.814 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5-1.7 M sodium citrate, 0.1 M Tris pH 8.0 |