7DY7

Discovery of Novel Small-molecule Inhibitors of PD-1/PD-L1 Axis that Promotes PD-L1 Internalization and Degradation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	134.570, 32.682, 73.603
Unit cell angles	90.00, 103.96, 90.00

Refinement procedure

Resolution	23.472 - 2.420
R-factor	0.1982
Rwork	0.196
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c3t
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.472	2.506
High resolution limit [Å]	2.420	2.420
Rmerge	0.114
Rmeas	0.125
Number of reflections	22861	1230
<I/σ(I)>	9.83
Completeness [%]	99.1	99.59
Redundancy	6.3
CC(1/2)	0.986	0.701

Crystallization Conditions

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