3CEN
Factor XA in complex with the inhibitor N-(2-(((5-chloro-2-pyridinyl) amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-10-27 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.900, 72.500, 78.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.700 - 1.600 |
R-factor | 0.251 |
Rwork | 0.249 |
R-free | 0.29400 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.300 |
Data reduction software | HKL-2000 ((DENZO)) |
Data scaling software | HKL-2000 ((SCALEPACK)) |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.035 | 0.436 |
Number of reflections | 28031 | |
<I/σ(I)> | 42.3 | 1.7 |
Completeness [%] | 64.2 | 11.3 |
Redundancy | 4.3 | 1.5 |
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 |