5C3T

PD-1 binding domain from human PD-L1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	193.15
Detector technology	PIXEL
Collection date	2015-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91842
Spacegroup name	C 2 2 21
Unit cell lengths	53.004, 54.710, 84.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.450 - 1.800
R-factor	0.1538
Rwork	0.152
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bis
RMSD bond length	0.023
RMSD bond angle	2.223
Data reduction software	XDS (v2.0)
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.450	42.450	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.065	0.024	0.391
Total number of observations	76158	657	4675
Number of reflections	11799
<I/σ(I)>	20.7	56.2	4.9
Completeness [%]	100.0	99.2	100
Redundancy	6.45	5.6	6.7
CC(1/2)	0.999	1.000	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	1.84 Na Formate