2P3T

Crystal structure of human factor XA complexed with 3-Chloro-4-(2-methylamino-imidazol-1-ylmethyl)-thiophene-2-carboxylic acid [4-chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-6-methoxy-phenyl]-amide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-02-24
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	57.060, 72.510, 78.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 1.920
R-factor	0.192
Rwork	0.191
R-free	0.21900
Starting model (for MR)	1fjs
RMSD bond length	0.005
RMSD bond angle	0.900
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	X-PLOR
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.040
High resolution limit [Å]	1.920	1.920
Number of reflections	25286
<I/σ(I)>	9.17	1.76
Completeness [%]	99.2	100
Redundancy	3.52	3.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	A three-fold excess of the inhibitor was added to the DES-GLA-FACTOR XA. the protein was then concentrated to 12-17 MG/ML. Crystals were grown using 2 UL of complex with 2 UL of reservoir containing 15-21% PEG1500 and 10 MM CACL2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K