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