5TQF

Factor VIIa in complex with the inhibitor (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-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	2009-03-02
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	95.300, 95.300, 116.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.430 - 1.850
R-factor	0.1839
Rwork	0.183
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	BUSTER-TNT (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge		0.592
Number of reflections	46378
<I/σ(I)>	22.5	2.5
Completeness [%]	99.9	99.9
Redundancy	4.8	4.8

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