2P94
Factor xa in complex with the inhibitor 3-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2003-08-08 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.029, 72.546, 78.489 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.520 - 1.800 |
R-factor | 0.297 |
Rwork | 0.295 |
R-free | 0.33000 |
Structure solution method | MR |
RMSD bond length | 0.012 |
RMSD bond angle | 1.800 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | EPMR |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.520 | 1.730 |
High resolution limit [Å] | 1.610 | 1.660 |
Rmerge | 0.133 | 0.370 |
Total number of observations | 15519 | |
Number of reflections | 36051 | |
<I/σ(I)> | 5.1 | 1.8 |
Completeness [%] | 83.4 | 49 |
Redundancy | 3.02 | 3.35 |
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 |