4X8V

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-11
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	95.300, 95.300, 116.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.020 - 2.500
R-factor	0.1968
Rwork	0.193
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FACTOR VIIA/LIGAND
RMSD bond length	0.010
RMSD bond angle	1.190
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.109	0.390
Number of reflections	18122
<I/σ(I)>	22.7	4.9
Completeness [%]	94.4	94
Redundancy	8.4	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	100 mM MES, pH 6.0, 20 mM CACL2, 17.5%(W/V) PEG 6000