4PKU

Anthrax toxin lethal factor with bound small molecule inhibitor 15

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	61.337, 67.895, 143.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.514 - 2.400
R-factor	0.1973
Rwork	0.195
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.752
Data reduction software	XDS (2.5.1)
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	143.360
High resolution limit [Å]	2.400
Rmerge	0.059
Number of reflections	24160
<I/σ(I)>	19.9
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