7VUN

Design, modification, evaluation and cocrystal studies of novel phthalimides regulating PD-1/PD-L1 interaction

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	2021-05-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	84.033, 97.864, 136.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.932 - 2.701
R-factor	0.2379
Rwork	0.234
R-free	0.28880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c3t
RMSD bond length	0.006
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.932	2.798
High resolution limit [Å]	2.701	2.701
Number of reflections	59381	59381
<I/σ(I)>	19.68
Completeness [%]	99.8
Redundancy	13.2
CC(1/2)	0.998	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	PEG 3350, 1,4 - Dioxane, Tris