5DK3

Crystal Structure of Pembrolizumab, a full length IgG4 antibody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	63.830, 110.830, 264.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.380 - 2.280
R-factor	0.1863
Rwork	0.184
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	110.830	110.830	2.550
High resolution limit [Å]	2.280	5.090	2.280
Rmerge	0.072	0.032	0.723
Rpim		0.013	0.282
Total number of observations		56298	184254
Number of reflections	654220
<I/σ(I)>	18.5	46.7	3
Completeness [%]	100.0	100	100
Redundancy	3.8	6.8	7.5
CC(1/2)		0.999	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	303	1.8-2.2 M NH4H2PO4, 100 mM TRIS