5PAB

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-11-22
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54190
Spacegroup name	P 41 21 2
Unit cell lengths	95.217, 95.217, 116.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.550 - 1.990
R-factor	0.1877
Rwork	0.186
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.718
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	1.980	4.260	1.980
Rmerge	0.113	0.041	0.716
Total number of observations	200840
Number of reflections	37285
<I/σ(I)>	7.5
Completeness [%]	98.4	98.7	87.7
Redundancy	5.4	6.4	4.6

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