3DCC
Use of 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 RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-04-01 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.890, 41.900, 73.000 |
Unit cell angles | 90.00, 104.61, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.600 |
Rwork | 0.146 |
R-free | 0.20600 |
Structure solution method | AB INITIO |
Starting model (for MR) | 1moo |
RMSD bond length | 0.008 |
RMSD bond angle | 0.024 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | SHELX |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Number of reflections | 26650 | |
Completeness [%] | 79.8 | 76.5 |
Redundancy | 2.1 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 298 | 1.3M sodium citrate, 100mM Tris-HCl, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |