5PAS

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]-3-phenylpropanamide

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	2008-05-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.984000
Spacegroup name	P 41 21 2
Unit cell lengths	95.030, 95.030, 116.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.940 - 1.480
R-factor	0.2001
Rwork	0.200
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.472
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]	39.940	39.940	1.520
High resolution limit [Å]	1.480	6.630	1.480
Rmerge	0.070	0.023	1.230
Rmeas	0.074	0.025	1.332
Total number of observations	792667
Number of reflections	88673	1134	6346
<I/σ(I)>	16.68	46.4	1.49
Completeness [%]	99.8	98.4	98.3
Redundancy	8.94
CC(1/2)	0.999	0.999	0.526

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