5PAN

Crystal Structure of Factor VIIa in complex with 5-hydroxy-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide

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	2008-08-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979000
Spacegroup name	P 41 21 2
Unit cell lengths	95.280, 95.280, 116.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.890 - 1.620
R-factor	0.1623
Rwork	0.161
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.021
RMSD bond angle	2.059
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]	36.890	36.890	1.660
High resolution limit [Å]	1.620	7.260	1.620
Rmerge	0.059	0.022	0.610
Rmeas	0.063	0.024	0.661
Total number of observations	491636
Number of reflections	68291	869	4893
<I/σ(I)>	20.56	46.66	3.53
Completeness [%]	99.8	95.2	98.2
Redundancy	7.2
CC(1/2)	0.999	0.999	0.874

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