4X8S

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 4-BROMO-2-METHOXYPHENOL

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	2006-07-15
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	95.100, 95.100, 115.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.720 - 2.100
R-factor	0.1779
Rwork	0.175
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FACTOR VIIA/LIGAND
RMSD bond length	0.010
RMSD bond angle	1.070
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	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.062	0.274
Number of reflections	31655
<I/σ(I)>	33.2	6.4
Completeness [%]	99.8	99.8
Redundancy	7.2	7.1

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