5L2Y

Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid

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	2009-07-06
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	95.390, 95.390, 117.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.650 - 1.820
R-factor	0.173
Rwork	0.172
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER-TNT (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.990	1.920
High resolution limit [Å]	1.820	1.820
Rmerge		0.558
Number of reflections	48673
<I/σ(I)>	18.5	3.5
Completeness [%]	99.3	97.2
Redundancy	7.9	7.6

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