5CY0

Total Chemical Synthesis, Covalent Structure Verification, and X-ray Structure of Bioactive Ts3 Toxin by Racemic Protein Crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P -1
Unit cell lengths	19.322, 30.406, 52.468
Unit cell angles	101.17, 91.26, 98.61

Refinement procedure

Resolution	18.200 - 1.930
R-factor	0.2587
Rwork	0.256
R-free	0.30430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2asc
RMSD bond length	0.007
RMSD bond angle	0.936
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.200	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.242	0.635
Number of reflections	9391
<I/σ(I)>	4.4	1.5
Completeness [%]	92.0	92.6
Redundancy	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	BIS-TRIS, Polyethylene glycol monomethyl ether 2,000