5PB6

Crystal Structure of Factor VIIa in complex with N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]pentanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-05-16
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54178
Spacegroup name	P 41 21 2
Unit cell lengths	95.157, 95.157, 116.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.100 - 1.900
R-factor	0.1888
Rwork	0.188
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.527
Data reduction software	DENZO
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.600	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.034	0.228
Number of reflections	46257
<I/σ(I)>	16.87	2.6
Completeness [%]	99.8	99.2
Redundancy	1.88	1.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	16 mg/ml protein in 20mM Tris/HCl pH 8.4, 5 mM benzamidine, 0.1 M NaCl, 50 mM CaCl2 mixed 1+1 with 32-35% AMMONIUM SULPHATE, 2% PEG 4000, 0.1 M Bicine-NaOH pH 8.5, 15% glycerol