7OUN

Structure of human PD-L1 in complex with macrocyclic inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 2 3
Unit cell lengths	86.470, 86.470, 86.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.220 - 1.900
R-factor	0.2331
Rwork	0.232
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o45
RMSD bond length	0.016
RMSD bond angle	2.262
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.470	61.143	2.000
High resolution limit [Å]	1.663	6.010	1.900
Rmerge		0.040	1.576
Rmeas	0.092	0.041	1.605
Rpim	0.017	0.008	0.301
Total number of observations	480286	16718	70607
Number of reflections	17309	612	2508
<I/σ(I)>	18.1	53.4	2.6
Completeness [%]	100.0	99.9	100
Redundancy	27.7	27.3	28.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.24	298	0.1M sodium citrate 1.95M ammonium sulphate