3D8W
Use of a carbonic Anhydrase II, IX Active-site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.808, 42.059, 72.720 |
Unit cell angles | 90.00, 104.61, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.700 |
R-factor | 0.146 |
Rwork | 0.146 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1moo |
RMSD bond length | 0.005 |
RMSD bond angle | 1.350 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 26998 | |
Completeness [%] | 96.7 | 94.1 |
Redundancy | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 100mM tris-HCl, 1.3 m Sodium citrate, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |