5TQE

Factor VIIa in complex with the inhibitor (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-15
Detector	RAYONIX MX-300
Wavelength(s)	0.980
Spacegroup name	P 41 21 2
Unit cell lengths	95.300, 95.300, 117.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.460 - 1.900
R-factor	0.1841
Rwork	0.184
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.010
RMSD bond angle	1.060
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	1.970
High resolution limit [Å]	1.900	1.900
Rmerge		0.506
Number of reflections	43075
<I/σ(I)>	30	4.3
Completeness [%]	99.6	97.6
Redundancy	9.3	8.2

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