2J94

CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2003-02-14
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	56.739, 72.563, 78.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.184
Rwork	0.181
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezq
RMSD bond length	0.015
RMSD bond angle	1.606
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.3.0006)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.100	0.430
Number of reflections	18402
<I/σ(I)>	5.8	1.7
Completeness [%]	94.0	68.5
Redundancy	3.8	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.75		18% PEG6K, 50MM MES PH 5.85, 5MM CACL2, 50MM NACL