2A2Q

Complex of Active-site Inhibited Human Coagulation Factor VIIa with Human Soluble Tissue Factor in the Presence of Ca2+, Mg2+, Na+, and Zn2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	77
Detector technology	CCD
Collection date	2003-04-11
Detector	BRANDEIS - B4
Spacegroup name	P 21 21 21
Unit cell lengths	69.720, 81.000, 126.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.000 - 1.800
R-factor	0.198
Rwork	0.198
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.010
RMSD bond angle	1.700
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.057	0.209
Number of reflections	60071
<I/σ(I)>	7.7
Completeness [%]	90.0	65
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	298	PEG 4000, magnesium chloride, sodium chloride, calcium chloride, zinc chloride, Tris-HCl, VAPOR DIFFUSION, SITTING DROP, temperature 298K, pH 7.00