5B8C

High resolution structure of the human PD-1 in complex with pembrolizumab Fv

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	143.680, 143.130, 76.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.418 - 2.146
R-factor	0.186
Rwork	0.184
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rrq 5dk3
RMSD bond length	0.004
RMSD bond angle	0.730
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((dev_2210: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.418	2.200
High resolution limit [Å]	2.146	2.150
Rmerge	0.094
Number of reflections	86668
<I/σ(I)>	15.5
Completeness [%]	99.6
Redundancy	6.5
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20 % PEG 3350, 0.2 M KNO3