5PB2

Crystal Structure of Factor VIIa in complex with 2-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-3-ol

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	2008-02-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99999
Spacegroup name	P 41 21 2
Unit cell lengths	95.683, 95.683, 116.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.830 - 1.450
R-factor	0.1962
Rwork	0.196
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.468
Data reduction software	DENZO
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.510	1.550
High resolution limit [Å]	1.450	1.450
Rmerge	0.075	0.506
Number of reflections	94122
<I/σ(I)>	12.86	2.03
Completeness [%]	97.8	89.3
Redundancy	6.68	4.19

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