5D1T

Anthrax toxin lethal factor with hydroxamic acid inhibitor

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	57.858, 76.544, 138.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.397 - 2.200
R-factor	0.1983
Rwork	0.196
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pkr
RMSD bond length	0.008
RMSD bond angle	1.095
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	138.386	138.386	2.207
High resolution limit [Å]	2.200	10.210	2.200
Rmerge	0.066	0.031	0.373
Total number of observations	204439	2158	2087
Number of reflections	31998
<I/σ(I)>	17.2
Completeness [%]	100.0	100	99.4
Redundancy	6.4	5.5	6.7

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