9EO0

Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1

This is a non-PDB format compatible entry.

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	2023-06-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03322
Spacegroup name	P 1 21 1
Unit cell lengths	70.753, 75.405, 75.923
Unit cell angles	90.00, 97.25, 90.00

Refinement procedure

Resolution	44.393 - 2.500
Rwork	0.253
R-free	0.30250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.766
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.390	48.390	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.148	0.049	2.112
Rmeas	0.174	0.058	2.474
Rpim	0.091	0.030	1.278
Number of reflections	27366	628	3124
<I/σ(I)>	6.9
Completeness [%]	99.2
Redundancy	7.1	6.8	7.3
CC(1/2)	0.997	0.997	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Sodium HEPES 7.5 25 % w/v PEG 3350