6NYW

Structure of spastin AAA domain N527C mutant in complex with 8-fluoroquinazoline-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	2017-09-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.91806
Spacegroup name	P 65
Unit cell lengths	78.543, 78.543, 96.476
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.348 - 2.189
R-factor	0.1934
Rwork	0.189
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9p
RMSD bond length	0.004
RMSD bond angle	0.605
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	2.230
High resolution limit [Å]	2.190	2.190
Rmerge	0.074	0.595
Rmeas		0.638
Rpim		0.228
Number of reflections	17457	861
<I/σ(I)>	11	2.6
Completeness [%]	99.9	100
Redundancy	7.7	7.5
CC(1/2)		0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	0.1 M Na-acetate pH 5-6.5, 2% PEG-4000, 15% MPD