4X8U

FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID

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	2006-10-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	95.200, 95.200, 116.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.980 - 2.100
R-factor	0.1763
Rwork	0.173
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FACTOR VIIA/LIGAND
RMSD bond length	0.010
RMSD bond angle	1.060
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	0.074	0.205
Number of reflections	30550
<I/σ(I)>	31.3	7.4
Completeness [%]	96.1	97.9
Redundancy	10.9	10.8

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