5JXE

Human PD-1 ectodomain complexed with Pembrolizumab Fab

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	2016-01-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.966
Spacegroup name	P 65 2 2
Unit cell lengths	105.554, 105.554, 380.048
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.926 - 2.900
R-factor	0.2619
Rwork	0.261
R-free	0.28570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zqk 5dk3
RMSD bond length	0.005
RMSD bond angle	0.796
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.926	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.120
Number of reflections	28657
<I/σ(I)>	9	1.5
Completeness [%]	99.4	99.2
Redundancy	4.3	4.2
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M sodium citrate pH 5.6, 19 mM n-Decyl-N,N-dimethylglycine, 20% isopropanol and 20% PEG 4000