2BQW

CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-06-11
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	56.380, 71.900, 78.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	200.000 - 2.950
Rwork	0.184
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lpg
RMSD bond length	0.009
RMSD bond angle	1.584
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNX
Refinement software	CNX (2000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	3.000
High resolution limit [Å]	2.950	2.950
Rmerge	0.100	0.310
Number of reflections	6939
<I/σ(I)>	13.7	5.4
Completeness [%]	97.4	97.6
Redundancy	4.8	4.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	298	PEG600, MES, CACL2, PH 5.7, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298.0 K