5PAT

Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide

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	2007-11-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.001500
Spacegroup name	P 41 21 2
Unit cell lengths	95.160, 95.160, 116.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.110 - 1.600
R-factor	0.1874
Rwork	0.186
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.245
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]	29.130	29.130	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.035	0.019	0.699
Rmeas	0.049	0.025	0.986
Total number of observations	52809
Number of reflections	40686	429	2454
<I/σ(I)>	9.28	25.55	1.21
Completeness [%]	57.5	46.6	47.4
Redundancy	1.3
CC(1/2)	0.998	0.998	0.380

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