5TQG

Factor VIIa in complex with the inhibitor (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-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	2009-11-23
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	95.800, 95.800, 117.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.580 - 1.900
R-factor	0.1834
Rwork	0.183
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	BUSTER-TNT (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.310	1.970
High resolution limit [Å]	1.900	1.900
Rmerge		0.338
Number of reflections	41156
<I/σ(I)>	11.2	4.5
Completeness [%]	94.3	92.4
Redundancy	7.5	7.7

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