4ISI

Structure of FACTOR VIIA in complex with the inhibitor (6S)-N-(4-CARBAMIMIDOYLBENZYL)-1-CHLORO-3-(CYCLOBUTYLAMINO)-8,8-DIETHYL-4-OXO-4,6,7,8-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2002-04-26
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	95.420, 95.420, 117.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.420 - 1.940
R-factor	0.21
Rwork	0.209
R-free	0.22900
Structure solution method	Molecular Substitution
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.099	0.301
Number of reflections	40495
<I/σ(I)>	60.6	10.9
Completeness [%]	99.9	100
Redundancy	14.1	11.1

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, vapor diffusion, hanging drop, temperature 277K