6P12

Structure of spastin AAA domain (wild-type) in complex with diaminotriazole-based inhibitor

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	2018-07-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9197
Spacegroup name	P 65
Unit cell lengths	80.672, 80.672, 96.529
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.336 - 1.941
R-factor	0.197067217005
Rwork	0.193
R-free	0.23007
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9p
RMSD bond length	0.004
RMSD bond angle	0.594
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	1.970
High resolution limit [Å]	1.940	1.940
Rmerge	0.031	0.450
Number of reflections	26363	1323
<I/σ(I)>	16.6	2.8
Completeness [%]	99.0	99.2
Redundancy	6.5	6.7
CC(1/2)	1.000	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M sodium acetate, pH 5.0-7.0, 2% PEG4000, 15% MPD