4PKT

Anthrax toxin lethal factor with bound small molecule inhibitor 13

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	57.530, 76.807, 139.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 2.400
R-factor	0.1815
Rwork	0.178
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.117
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall
Low resolution limit [Å]	139.334
High resolution limit [Å]	2.400
Rmerge	0.100
Number of reflections	24878
<I/σ(I)>	13.4
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