5N2D

Structure of PD-L1/small-molecule inhibitor complex

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	2016-10-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	41.201, 85.734, 161.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.870 - 2.350
R-factor	0.213
Rwork	0.210
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j89
RMSD bond length	0.009
RMSD bond angle	1.131
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.870	2.434
High resolution limit [Å]	2.350	2.350
Rmerge	0.058	0.305
Number of reflections	23740	16186
<I/σ(I)>	20.7	5
Completeness [%]	96.8	95.98
Redundancy	6.8	6.6
CC(1/2)	0.999	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH 8.5, 0.2 M magnesium chloride, 30% (w/v) PEG 4000