4WNP

Structure of ULK1 bound to a potent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99995
Spacegroup name	P 2 2 21
Unit cell lengths	100.410, 113.800, 100.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.018 - 1.880
R-factor	0.1939
Rwork	0.192
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.048
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.020	46.020	1.980
High resolution limit [Å]	1.880	5.950	1.880
Rmerge	0.077	0.031	0.801
Rpim	0.042	0.016	0.448
Total number of observations	396367	13175	58064
Number of reflections	94168
<I/σ(I)>	10.4	25.8	2
Completeness [%]	99.9	99.1	100
Redundancy	4.2	4.1	4.3
CC(1/2)	0.998	0.999	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.55 M sodium malonate pH 7.0, 0.35 M sodium malonate pH 5.0