4ITO
Human CA II inhibition by novel sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE F1 |
Synchrotron site | CHESS |
Beamline | F1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-03-11 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.9 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.420, 41.496, 72.100 |
Unit cell angles | 90.00, 104.06, 90.00 |
Refinement procedure
Resolution | 18.453 - 1.162 |
R-factor | 0.1385 |
Rwork | 0.138 |
R-free | 0.15110 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.276 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 1.100 |
Number of reflections | 83181 |
Completeness [%] | 99.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 0.8 M Na-citrate and 50 mM Tris-Cl in the drop mixed with 250 uM protein, calibrated against 1.6 M Na-citrate, 50 mM Tris-Cl pH 8.0 in the well, VAPOR DIFFUSION, HANGING DROP, temperature 298K |