4XM8

Anthrax toxin lethal factor with ligand-induced binding pocket

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	2014-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	57.631, 77.076, 138.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.155 - 2.700
R-factor	0.2243
Rwork	0.222
R-free	0.27590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqy
RMSD bond length	0.005
RMSD bond angle	0.673
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.076	77.076	2.709
High resolution limit [Å]	2.700	12.515	2.700
Rmerge	0.111	0.049	0.215
Total number of observations	104853	1026	903
Number of reflections	17580
Completeness [%]	99.7	98.6	99.4
Redundancy	6	4.8	5.6

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