4WF6

Anthrax toxin lethal factor with bound small molecule inhibitor MK-31

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	57.400, 75.200, 138.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.487 - 2.652
R-factor	0.1864
Rwork	0.183
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqy
RMSD bond length	0.003
RMSD bond angle	0.646
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.640	7.160	2.640
Rmerge	0.106	0.034	0.476
Total number of observations	95814
Number of reflections	17862
<I/σ(I)>	3.8
Completeness [%]	99.0	98.9	96.1
Redundancy	5.4	6.1	5.1

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