6NYV

Structure of spastin AAA domain in complex with a quinazoline-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97933
Spacegroup name	P 65
Unit cell lengths	79.158, 79.158, 97.076
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.614 - 2.425
R-factor	0.203
Rwork	0.199
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9p
RMSD bond length	0.004
RMSD bond angle	0.872
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	2.460
High resolution limit [Å]	2.420	2.420
Rmerge	0.069	0.656
Rmeas	0.071	0.673
Rpim	0.016	0.151
Number of reflections	13136	666
<I/σ(I)>	8.1	4
Completeness [%]	99.9	100
Redundancy	19.5	19.4
CC(1/2)	0.995	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M Na-acetate pH 5-6.5, 2% PEG-4000, 15% MPD