5D1U

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	57.928, 77.293, 138.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.632 - 2.850
R-factor	0.1986
Rwork	0.196
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqy
RMSD bond length	0.009
RMSD bond angle	1.206
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]	77.293	77.293	2.860
High resolution limit [Å]	2.850	13.208	2.850
Rmerge	0.063	0.022	0.351
Total number of observations	96780	984	898
Number of reflections	15129
<I/σ(I)>	24.1
Completeness [%]	100.0	100	100
Redundancy	6.4	5.1	6.9

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