4NG9

Factor viia in complex with the inhibitor (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-n-(3-sulfamoylbenzyl)ethanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2004-05-21
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	95.170, 95.170, 117.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.890 - 2.200
R-factor	0.187
Rwork	0.185
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dan
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.109	0.461
Number of reflections	28178
<I/σ(I)>	27.6	5.6
Completeness [%]	100.0	100
Redundancy	13.3	13.5

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