2J2U

CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Collection date	2003-11-30
Spacegroup name	P 21 21 21
Unit cell lengths	56.862, 72.862, 78.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.196
Rwork	0.194
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezq
RMSD bond length	0.013
RMSD bond angle	1.524
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.3.0006)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.050	0.380
Number of reflections	144420
Completeness [%]	98.7	99.9
Redundancy	5.54	5.52

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.85		18% PEG6K, 50MM MES PH 5.85, 5MM CACL2, 50MM NACL