8K5N

Discovery of Novel PD-L1 Inhibitors That Induce Dimerization and Degradation of PD-L1 Based on Fragment Coupling Strategy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978530
Spacegroup name	P 43 2 2
Unit cell lengths	49.250, 49.250, 278.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.620 - 2.200
R-factor	0.2006
Rwork	0.197
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.951
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.620	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.160	1.218
Number of reflections	18409	1754
<I/σ(I)>	21.38	3.73
Completeness [%]	99.1
Redundancy	24.3
CC(1/2)	0.999	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	Ammonium acetate, PEG 3350