8XR5

Crystal structure of PD-L1 complexed with small molecule inhibitor X18

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-12
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9790
Spacegroup name	P 21 21 2
Unit cell lengths	109.171, 49.090, 51.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.590 - 1.950
R-factor	0.2302
Rwork	0.227
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z18
RMSD bond length	0.004
RMSD bond angle	1.605
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.120	0.095	0.688
Rmeas	0.125	0.101	0.726
Rpim	0.037	0.032	0.226
Number of reflections	20788	1169	1008
<I/σ(I)>	6.7
Completeness [%]	99.8	99.5	98.6
Redundancy	12.2	11.3	9.5
CC(1/2)		0.981	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	19% PEG3350 and 0.2 M Ammonium tartrate dibasic