6UJI

Low resolution crystal structure (5.5 A) of the anthrax toxin protective antigen heptamer prepore D425A mutant

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	2014-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	166.180, 144.247, 304.825
Unit cell angles	90.00, 102.41, 90.00

Refinement procedure

Resolution	44.830 - 5.500
R-factor	0.253
Rwork	0.251
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tzo
RMSD bond length	0.007
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.5.6)
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.780	49.780	5.690
High resolution limit [Å]	5.500	21.300	5.500
Rmerge	0.091	0.033	0.612
Total number of observations	155920	1786	15965
Number of reflections	45836	641	4487
<I/σ(I)>	9	26.9	2.2
Completeness [%]	99.2	75.1	99.8
Redundancy	3.4	2.8	3.6
CC(1/2)	0.997	0.997	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	10% (v/v) ethanol, 0.1 M Tris