6P13

Structure of spastin AAA domain (T692A mutant) in complex with a diaminotriazole-based inhibitor (crystal form A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 65
Unit cell lengths	79.698, 79.698, 96.873
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.849 - 2.100
R-factor	0.2106
Rwork	0.207
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9p
RMSD bond length	0.003
RMSD bond angle	0.487
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.043	0.448
Number of reflections	20423	1015
<I/σ(I)>	13.4	2.7
Completeness [%]	99.9	100
Redundancy	5.8	6
CC(1/2)		0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M sodium acetate, pH 5.0-6.5, 2% PEG4000, 15% MPD