8SJK

Pembrolizumab Caffeine crystal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.
Spacegroup name	P 2 2 21
Unit cell lengths	43.800, 113.900, 175.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.810 - 2.220
R-factor	0.189
Rwork	0.186
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	Aimless (8.5.28)
Phasing software	MOLREP (11.4.06)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.810	2.453
High resolution limit [Å]	2.220	2.220
Rmerge	0.138	0.904
Rmeas	0.147	0.147
Rpim		0.048
Number of reflections	33863	2412
<I/σ(I)>	14.1	1.3
Completeness [%]	99.7	15.1
Redundancy	8.7	3.7
CC(1/2)	0.995	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.8	300	0.1M Na HEPES pH 6.8 0.2%W/V Caffeine, 12% PEG3350, 3% DEXTRAN