7BYY

Crystal structure of bacterial toxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	70.180, 45.220, 120.380
Unit cell angles	90.00, 92.77, 90.00

Refinement procedure

Resolution	19.994 - 2.799
R-factor	0.2404
Rwork	0.237
R-free	0.29690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xun
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.994	19.994	2.870
High resolution limit [Å]	2.799	12.520	2.800
Rmerge	0.193	0.039	1.990
Rmeas	0.200	0.041	2.065
Number of reflections	19048	241	1389
<I/σ(I)>	13.91	52.35	1.38
Completeness [%]	99.9	98	98.9
Redundancy	13.678	11.112	13.885
CC(1/2)	0.997	0.999	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	26% PEG 3350, 0.03M Na Citrate 6.5, 0.1M Tris HCl 7.6