6MNN

6236 TCR bound to I-Ab Padi4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	250.412, 68.872, 64.466
Unit cell angles	90.00, 91.97, 90.00

Refinement procedure

Resolution	29.620 - 2.830
R-factor	0.2219
Rwork	0.219
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mkd
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.620	2.900
High resolution limit [Å]	2.830	2.830
Rmerge	0.124	0.877
Rmeas	0.134	0.951
Rpim	0.051	0.361
Number of reflections	26309	1817
<I/σ(I)>	11.9
Completeness [%]	99.4	93.8
Redundancy	6.9	6.5
CC(1/2)	0.997	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	14% PEG 4000, 100mM NaCacodylate, 100 mM NaCitrate