4XM6

Anthrax toxin lethal factor with ligand-induced binding pocket

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-28
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	57.936, 76.922, 138.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.380 - 2.352
R-factor	0.2071
Rwork	0.205
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqy
RMSD bond length	0.005
RMSD bond angle	0.889
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.051	0.032	0.247
Total number of observations	93815
Number of reflections	25999
<I/σ(I)>	12.3
Completeness [%]	97.6	95	83.2
Redundancy	3.6	3.6	2.9

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