5PAG

Crystal Structure of Factor VIIa in complex with (2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide;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	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	95.060, 95.060, 115.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.530 - 1.360
R-factor	0.1832
Rwork	0.183
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.023
RMSD bond angle	2.183
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]	47.530	47.530	1.390
High resolution limit [Å]	1.360	6.080	1.360
Rmerge	0.083	0.054	2.176
Rmeas	0.088	0.057	2.368
Total number of observations	874205
Number of reflections	112871	1361	7993
<I/σ(I)>	10.62	32.74	0.84
Completeness [%]	98.9	93.3	96.1
Redundancy	7.75
CC(1/2)	0.998	0.998	0.300

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