5U6J

Factor VIIa in complex with the inhibitor 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide

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	2006-07-01
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	95.430, 95.430, 117.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.530 - 2.300
R-factor	0.1886
Rwork	0.185
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	24829
<I/σ(I)>	26.6	4.8
Completeness [%]	100.0	100
Redundancy	14.1	14

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