8P1O

Solubilizer tag effect on PD-L1/inhibitor binding properties for m-terphenyl derivatives

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 2
Unit cell lengths	52.088, 109.991, 51.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.880 - 2.170
Rwork	0.271
R-free	0.28940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.983
Data reduction software	XDS
Data scaling software	Aimless (0.7.9.)
Phasing software	PHASER (2.8.3.)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.880	46.880	2.240
High resolution limit [Å]	2.170	8.950	2.170
Rmerge	0.144	0.055	0.762
Rmeas	0.173	0.065	0.905
Rpim	0.094	0.035	0.484
Number of reflections	16333	280	1376
<I/σ(I)>	6.8
Completeness [%]	99.7
Redundancy	6	5.3	6.3
CC(1/2)	0.993	0.999	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	27 % w/v PEG 3350, 0.1 M Bis-Tris propane, pH 7.0 and 0.2 M Lithium sulfate