4PKV

Anthrax toxin lethal factor with bound small molecule inhibitor 16

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	PIXEL
Collection date	2014-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	57.480, 78.729, 139.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.036 - 2.500
R-factor	0.1848
Rwork	0.181
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (2.5.1)
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	139.090
High resolution limit [Å]	2.500
Rmerge	0.071
Number of reflections	22541
<I/σ(I)>	18.2
Completeness [%]	100.0
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	286	11-16% PEG 8K, 50 mM Bis-Tris, 100 mM magnesium acetate