5D1S

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	57.780, 78.277, 138.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.704 - 2.100
R-factor	0.2036
Rwork	0.201
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqy
RMSD bond length	0.008
RMSD bond angle	1.054
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]	138.209	138.209	2.107
High resolution limit [Å]	2.100	9.746	2.100
Rmerge	0.050	0.027	0.373
Total number of observations	242868	2556	2584
Number of reflections	37424
<I/σ(I)>	25.1
Completeness [%]	100.0	100	100
Redundancy	6.5	5.8	6.5

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