6MNO

6235 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)	0.97936
Spacegroup name	C 1 2 1
Unit cell lengths	250.057, 69.030, 64.687
Unit cell angles	90.00, 91.51, 90.00

Refinement procedure

Resolution	29.669 - 2.900
R-factor	0.2199
Rwork	0.215
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mkd
RMSD bond length	0.011
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.670	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.154	0.727
Rmeas	0.175	0.819
Rpim	0.081	0.372
Total number of observations	110563
Number of reflections	24697	3978
<I/σ(I)>	6.8
Completeness [%]	99.8	99.9
Redundancy	4.5	4.7
CC(1/2)	0.990	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	12% PEG 4000, 100mM NaCacodylate, 100 mM NaCitrate