2EI6

FACTOR XA IN COMPLEX WITH THE INHIBITOR (-)-cis-N1-[(5-Chloroindol-2-yl)carbonyl]-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-12-01
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	56.805, 72.971, 79.552
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.300
R-factor	0.20006
Rwork	0.197
R-free	0.26204
Structure solution method	RIGID BODY REFINEMENT
Starting model (for MR)	1fax
RMSD bond length	0.018
RMSD bond angle	1.853
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.160	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.067	0.325
Number of reflections	15017
<I/σ(I)>	12.6	3.58
Completeness [%]	98.5	96.9
Redundancy	3.55	3.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor diffusion, hanging drop, seeding	5	293	pH 5.00, vapor diffusion, hanging drop, seeding, temperature 293K