9OLB

Identification of ligands for E3 ligases using fragment-based methods

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-03-10
Detector	MAR CCD 300 mm
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	55.550, 84.963, 68.018
Unit cell angles	90.00, 113.64, 90.00

Refinement procedure

Resolution	29.250 - 2.620
R-factor	0.2052
Rwork	0.202
R-free	0.27640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.690
High resolution limit [Å]	2.600	7.140	2.640
Rmerge	0.119	0.045	0.939
Rmeas	0.129	0.049	1.020
Rpim	0.049	0.019	0.394
Number of reflections	17400	905	861
<I/σ(I)>	6.2
Completeness [%]	100.0	100	100
Redundancy	6.6	6.3	6.5
CC(1/2)	0.991	0.998	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10-15% PEG 3350, 0.1 M Bis-TRIS pH 6.5