5PAM

Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-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	PIXEL
Collection date	2007-10-25
Detector	PSI PILATUS 6M
Wavelength(s)	0.800100
Spacegroup name	P 41 21 2
Unit cell lengths	94.740, 94.740, 116.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.630 - 1.600
R-factor	0.1709
Rwork	0.170
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.020
RMSD bond angle	1.917
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]	49.630	49.630	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.078	0.032	0.665
Rmeas	0.084	0.035	0.717
Total number of observations	448279
Number of reflections	68815	839	5116
<I/σ(I)>	14.78	40.2	2.86
Completeness [%]	97.8	91.4	99.9
Redundancy	6.51
CC(1/2)	0.998	0.998	0.729

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