5PAQ

Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone

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	2007-10-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000600
Spacegroup name	P 41 21 2
Unit cell lengths	95.420, 95.420, 117.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.710 - 1.590
R-factor	0.1746
Rwork	0.173
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	1.892
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.710	47.710	1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.085	0.025	1.741
Rmeas	0.099	0.029	2.030
Total number of observations	530004
Number of reflections	139007	1537	10329
<I/σ(I)>	8.59	26.38	0.86
Completeness [%]	99.5	98.1	99.9
Redundancy	3.81
CC(1/2)	0.997	0.999	0.326

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