3M37
Factor XA in complex with the inhibitor 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC602)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-03-07 |
Detector | RIGAKU RAXIS II |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.100, 72.200, 78.700 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.160 - 1.900 |
R-factor | 0.227 |
Rwork | 0.225 |
R-free | 0.26200 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.300 |
Data reduction software | HKL-2000 ((DENZO)) |
Data scaling software | HKL-2000 ((SCALEPACK)) |
Phasing software | EPMR |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.071 | 0.283 |
Number of reflections | 26039 | |
<I/σ(I)> | 26.4 | 4.7 |
Completeness [%] | 98.8 | 90.8 |
Redundancy | 6.6 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 200 mM Sodium Acetate, pH 5.5, 18% PEG6000, vapor diffusion, hanging drop, temperature 277K |