5PB3

Crystal Structure of Factor VIIa in complex with 1-[[3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxypyrazol-1-yl]phenyl]methyl]-3-phenylurea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98399
Spacegroup name	P 41 21 2
Unit cell lengths	95.192, 95.192, 116.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.620 - 1.900
R-factor	0.1921
Rwork	0.191
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.482
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]	49.560	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.124	0.493
Number of reflections	42139
<I/σ(I)>	10.71	1.89
Completeness [%]	98.6	90.9
Redundancy	8.69	3.13

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