2HVX
Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase by Using Structure-Based Drug Design
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 295 |
Detector technology | IMAGE PLATE |
Collection date | 2002-04-10 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54 |
Spacegroup name | P 43 |
Unit cell lengths | 73.940, 73.940, 49.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.600 |
R-factor | 0.245 |
Rwork | 0.229 |
R-free | 0.27400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.563 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.103 | 0.352 |
Number of reflections | 8431 | |
<I/σ(I)> | 13.4 | 3.8 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 30% PEG4000, 0.2 Na Acetate, 0.1 bistris propane, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |