8P5J

Kinase domain of mutant human ULK1 in complex with compound WZ4003

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	84.090, 96.090, 108.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.281 - 2.164
Rwork	0.168
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.525
Data reduction software	XDS
Data scaling software	pointless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.281	2.201
High resolution limit [Å]	2.164	2.164
Number of reflections	47753	2362
<I/σ(I)>	19.4	2.1
Completeness [%]	99.9	100
Redundancy	12.6
CC(1/2)	0.999	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277.15	0.3-0.8 M NaAcetate pH 6, 20-26% w/v PEG3350