8AOK

Complex of PD-L1 with VHH6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	I 41 2 2
Unit cell lengths	99.575, 99.575, 171.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.094 - 1.600
Rwork	0.162
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bis
RMSD bond length	0.018
RMSD bond angle	2.138
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.100	43.100	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.055	0.022	1.119
Rmeas	0.067	0.027	1.369
Rpim	0.038	0.015	0.777
Number of reflections	56912	402	2791
<I/σ(I)>	15.5
Completeness [%]	99.9
Redundancy	5.6	5	5.6
CC(1/2)	0.999	0.999	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M HEPES:MOPS, pH 7.5, 0.02 M Ammonium acetate, 0.02 M Potassium sodium tartrate tetrahydrate, 0.02 M Sodium citrate tribasic dihydrate, 0.02 M Sodium formate, 0.02M Sodium oxamate, 10% (w/v) PEG 20000 and 20% (v/v) PEG 500-MME.