8JBA

Discovery and Crystallography Study of Novel Oxadiazole Analogs as Small Molecule PD-1/PD-L1 inhibitors

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	2023-04-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	83.170, 98.400, 32.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.860 - 2.600
R-factor	0.219
Rwork	0.214
R-free	0.25680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.596
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.860	2.693
High resolution limit [Å]	2.600	2.601
Rmerge	0.031	0.163
Number of reflections	8760	863
<I/σ(I)>	13	3.94
Completeness [%]	99.8
Redundancy	2
CC(1/2)	0.998	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	Tris, Potassium sodium tartrate tetrahydrate