4ZXY

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2005-07-27
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	94.400, 94.400, 107.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.310 - 2.060
R-factor	0.1921
Rwork	0.190
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.060	2.060
Rmerge	0.140	0.644
Number of reflections	30876
<I/σ(I)>	19	4.6
Completeness [%]	99.9	99.8
Redundancy	13.8	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	100 mM MES, pH 6.0, 20 mM CACL2, 17.5%(W/V) PEG 6000