9ERY

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	74.534, 74.534, 95.392
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.360 - 2.700
Rwork	0.222
R-free	0.27550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.811
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.700	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.087	3.835
Rmeas	0.092	4.028
Rpim	0.028	1.226
Number of reflections	8822	1145
<I/σ(I)>	17.3
Completeness [%]	100.0
Redundancy	19.3	20.4
CC(1/2)	0.999	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.0 M Ammonium sulfate and 0.1 M Sodium cacodylate pH 6.5