4XM7

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	57.028, 78.423, 139.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.453 - 2.700
R-factor	0.212
Rwork	0.209
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqy
RMSD bond length	0.005
RMSD bond angle	0.810
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]	78.423	78.423	2.709
High resolution limit [Å]	2.700	12.516	2.700
Rmerge	0.081	0.050	0.320
Total number of observations	85249	951	927
Number of reflections	17774
<I/σ(I)>	13.7
Completeness [%]	99.9	100	100
Redundancy	4.8	4.3	5.2

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