6BJ8

TCR55 in complex with Pep20/HLA-B35

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	194.492, 61.698, 92.145
Unit cell angles	90.00, 104.87, 90.00

Refinement procedure

Resolution	47.259 - 1.750
R-factor	0.1589
Rwork	0.159
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a1n
RMSD bond length	0.009
RMSD bond angle	0.978
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	XDS (Nov 1, 2016)
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.813
High resolution limit [Å]	1.750	1.750
Rmerge	0.063	0.459
Rmeas	0.076	0.562
Rpim	0.042	0.318
Number of reflections	103605	10087
<I/σ(I)>	10.84	2.34
Completeness [%]	97.1	94.81
Redundancy	2.9	2.6
CC(1/2)	0.988	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	0.04 M potassium phosphate monobasic, 16% w/v PEG8000, 20% v/v glycerol