8AOM

Complex of PD-L1 with VHH1

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	2021-09-09
Detector	DECTRIS PILATUS3 S 1M
Wavelength(s)	0.965459
Spacegroup name	I 21 3
Unit cell lengths	149.512, 149.512, 149.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.324 - 2.202
Rwork	0.208
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zqk
RMSD bond length	0.009
RMSD bond angle	1.611
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.324	47.280	2.270
High resolution limit [Å]	2.200	9.080	2.200
Rmerge	0.072	0.043	1.930
Rmeas	0.083	0.049	2.244
Rpim	0.039	0.022	1.116
Number of reflections	28213	436	2424
<I/σ(I)>	10.2
Completeness [%]	99.9
Redundancy	7.6	7.4	7.1
CC(1/2)	0.993	0.978	0.287

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M MOPS, pH 7.5, and 12% (w/v) PEG 8000