1Z6E

Factor XA in complex with the inhibitor 1-(3'-amino-1,2-benzisoxazol-5'-yl)-n-(4-(2'-((dimethylamino)methyl)-1h-imidazol-1-yl)-2-fluorophenyl)-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide (razaxaban; DPC906; BMS-561389)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-13
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	56.100, 71.700, 78.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.180 - 1.800
R-factor	0.221
Rwork	0.219
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fjs
RMSD bond length	0.009
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.180
High resolution limit [Å]	1.800	1.800
Number of reflections	25903
Completeness [%]	87.0

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