6O0V

Crystal structure of the TIR domain G601P mutant from human SARM1, crystal form 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 21 21 21
Unit cell lengths	66.621, 80.099, 111.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.560 - 2.070
R-factor	0.2099
Rwork	0.208
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.458
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.560	2.130
High resolution limit [Å]	2.070	2.070
Rmerge	0.111	0.634
Rmeas	0.115	0.660
Rpim	0.031	0.183
Number of reflections	37025	2763
<I/σ(I)>	12.1	2.7
Completeness [%]	99.8	97.1
Redundancy	13.6	12.7
CC(1/2)	0.998	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 MES pH 6.0, 0.2 M MgCl2, 20% PEG3350; or 0.1 MES pH 6.0, 1 M LiCl, 20% PEG6000