6MNM

6256 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	254.351, 73.771, 63.142
Unit cell angles	90.00, 90.52, 90.00

Refinement procedure

Resolution	28.868 - 3.100
R-factor	0.2226
Rwork	0.220
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mkd
RMSD bond length	0.004
RMSD bond angle	0.698
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]	29.060	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.108	0.313
Rmeas	0.117	0.339
Rpim	0.045	0.129
Number of reflections	21458	3884
<I/σ(I)>	11.5
Completeness [%]	99.9	100
Redundancy	6.8	6.9
CC(1/2)	0.997	0.983

Crystallization Conditions

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