5PAO

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

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	95.170, 95.170, 116.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.570 - 1.400
R-factor	0.1786
Rwork	0.178
R-free	0.18820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.437
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]	47.580	47.580	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.053	0.030	1.362
Rmeas	0.057	0.032	1.501
Total number of observations	876581
Number of reflections	105474	1344	7723
<I/σ(I)>	17.95	50.99	1.13
Completeness [%]	99.9	99.3	99.9
Redundancy	8.31
CC(1/2)	0.999	0.999	0.470

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