5PAX

Crystal Structure of Factor VIIa in complex with 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea

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	2008-04-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	P 41 21 2
Unit cell lengths	95.240, 95.240, 116.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.360 - 1.360
R-factor	0.1821
Rwork	0.182
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.554
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.350	32.350	1.400
High resolution limit [Å]	1.360	6.080	1.360
Rmerge	0.056	0.032	0.746
Rmeas	0.060	0.035	0.803
Total number of observations	811623
Number of reflections	100660	922	7623
<I/σ(I)>	18.04	38.9	2.77
Completeness [%]	87.5	62.4	90.8
Redundancy	8.06
CC(1/2)	0.999	0.998	0.752

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