6QX4

Structure of the Bacillus anthracis Sap S-layer assembly domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.96858
Spacegroup name	P 1
Unit cell lengths	74.230, 79.910, 81.230
Unit cell angles	88.66, 82.00, 85.59

Refinement procedure

Resolution	35.000 - 3.270
R-factor	0.175
Rwork	0.173
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hhu
RMSD bond length	0.010
RMSD bond angle	1.330
Data reduction software	XDS (Jan 26, 2018 (BUILT 20180808))
Data scaling software	autoPROC (1.0.5)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.440	3.370
High resolution limit [Å]	3.270	3.270
Rmerge	0.206	0.518
Rpim	0.079	0.392
Number of reflections	26634	2339
<I/σ(I)>	4.4
Completeness [%]	97.7	98.2
Redundancy	2.4	2.4
CC(1/2)	0.985	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M SPG (2-Amino-2-(hydroxymethyl) propane-1,3-diol) buffer at pH 6.0, and 25 % w/v polyethylene glycol 1500