6SD6

Structure of VapBC from Shigella sonnei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9282
Spacegroup name	P 32 2 1
Unit cell lengths	95.873, 95.873, 116.389
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.150 - 2.610
R-factor	0.2078
Rwork	0.206
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tnd
RMSD bond length	0.002
RMSD bond angle	0.449
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (dev_3523)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.000	2.650
High resolution limit [Å]	2.610	2.610
Rmerge	0.127	2.665
Rmeas	0.134
Rpim	0.043	0.919
Number of reflections	19316	922
<I/σ(I)>	9.4	1
Completeness [%]	100.0
Redundancy	9.6
CC(1/2)	0.998	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.1 M Ammonium sulphate 0.3 M sodium formate 0.1 M sodium cacodylate pH 6.5 3% w/v PGA and 5% PEG 4000