9TZM

Programmed cell death 1 ligand 1 with small molecule inhibitor ligand

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-09-16
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.87313
Spacegroup name	P 31 2 1
Unit cell lengths	74.968, 74.968, 94.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.439 - 2.901
Rwork	0.212
R-free	0.28790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	2.344
Data scaling software	Aimless (0.8.2)
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.100	94.100	3.080
High resolution limit [Å]	2.900	8.700	2.900
Rmerge	0.455	0.105	5.713
Rmeas	0.482	0.112	6.047
Rpim	0.159	0.039	1.978
Number of reflections	7143	311	1123
<I/σ(I)>	7.7	19	1.1
Completeness [%]	100.0	99.7	100
Redundancy	16.8	13.1	17.4
CC(1/2)	0.995	0.997	0.380

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2MMagnesium chloride hexahydrate 0.1MBis-Tris 5.525% w/v PEG 3350