5PAE

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

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	2008-05-26
Detector	PSI PILATUS 6M
Wavelength(s)	1.000800
Spacegroup name	P 41 21 2
Unit cell lengths	95.270, 95.270, 116.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.620 - 1.450
R-factor	0.179
Rwork	0.179
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.502
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.4.0077)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.630	47.630	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.067	0.034	1.363
Rmeas	0.072	0.037	1.450
Total number of observations	790132
Number of reflections	94781	1169	6917
<I/σ(I)>	15.32	40.81	1.52
Completeness [%]	99.4	95	100
Redundancy	8.34
CC(1/2)	0.999	0.999	0.667

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