4Y71

Factor Xa complex with GTC000398

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2001-10-04
Detector	ADSC QUANTUM 210
Wavelength(s)	0.939
Spacegroup name	P 21 21 21
Unit cell lengths	56.759, 72.845, 78.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 1.800
R-factor	0.1991
Rwork	0.197
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezq
RMSD bond length	0.009
RMSD bond angle	1.415
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.100	0.087	0.439
Total number of observations	118610
Number of reflections	30525
<I/σ(I)>	9.1
Completeness [%]	99.3	98.8	94.5
Redundancy	3.95		3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16 - 20 % PEG 6000, 50 mM MES-NaOH (pH 5.7-6.0), 5 mM calcium chloride, 50 mM sodium chloride