3ENS
Crystal structure of human FXA in complex with methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 1999-12-09 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.311, 78.861, 73.850 |
Unit cell angles | 90.00, 102.82, 90.00 |
Refinement procedure
Resolution | 19.029 - 2.300 |
R-factor | 0.225 |
Rwork | 0.223 |
R-free | 0.28600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.946 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.100 | 0.351 |
Number of reflections | 30240 | |
<I/σ(I)> | 2.5 | |
Completeness [%] | 97.3 | 94.5 |
Redundancy | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 298 | 15-22% W/V PEG MME 5000, 0.01 M CALCIUM ACETATE, 0.35 M SODIUM ACETATE, 0.1 M LITHIUM SULFATE, 0.1 M MES, pH 6.500000, VAPOR DIFFUSION HANGING DROP, temperature 298K, VAPOR DIFFUSION, HANGING DROP |