8SV9

Crystal structure of ULK1 kinase domain with inhibitor MR-2088

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2023-05-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	C 2 2 2
Unit cell lengths	112.060, 139.960, 87.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.180 - 2.300
R-factor	0.2122
Rwork	0.210
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.551
Data reduction software	XDS (VERSION Jan 10, 2022)
Data scaling software	XSCALE (VERSION Jan 10, 2022)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.180	2.360
High resolution limit [Å]	2.300	2.300
Rmeas	0.101	0.940
Number of reflections	29836	1981
<I/σ(I)>	17.8	1.7
Completeness [%]	96.5	87
Redundancy	7.1	4.4
CC(1/2)	0.999	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	0.05 M Bis-Tris pH 5.5, 0.2 M (NH4)2SO4, 20% PEG3350