8OR1

Co-crystal strucutre of PD-L1 with low molecular weight inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03321
Spacegroup name	P 31 2 1
Unit cell lengths	73.459, 73.459, 95.156
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.130 - 3.500
R-factor	0.29265
Rwork	0.292
R-free	0.29624
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.937
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.580	47.580	3.830
High resolution limit [Å]	3.500	8.570	3.500
Rmerge	0.191	0.065	1.824
Rmeas	0.201	0.068	1.912
Rpim	0.062	0.021	0.573
Number of reflections	4021	310	937
<I/σ(I)>	8.7
Completeness [%]	99.9
Redundancy	19.2	16	20.5
CC(1/2)	0.999	0.999	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.0 M Ammonium sulfate, 0.1 M Sodium acetate pH 5.0