8EWV

DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97903
Spacegroup name	P 21 21 21
Unit cell lengths	110.485, 164.048, 256.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.010 - 3.400
R-factor	0.2826
Rwork	0.280
R-free	0.32420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w91
RMSD bond length	0.008
RMSD bond angle	1.541
Data reduction software	XDS
Data scaling software	pointless
Phasing software	AMoRE
Refinement software	PHENIX (1.18.2_3874+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.010	3.480
High resolution limit [Å]	3.400	3.400
Rmerge	0.772	3.442
Rmeas	0.788	1.300
Rpim	0.155	0.710
Number of reflections	64886	4531
<I/σ(I)>	5.3
Completeness [%]	100.0	100
Redundancy	25	24.4
CC(1/2)	0.992	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		300	0.2 M NA2MALON, 20 %W/V PEG 3350