6MNG

4738 TCR bound to IAb 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)	0.9794
Spacegroup name	C 1 2 1
Unit cell lengths	250.917, 69.163, 64.150
Unit cell angles	90.00, 91.48, 90.00

Refinement procedure

Resolution	29.660 - 2.662
R-factor	0.2321
Rwork	0.230
R-free	0.26930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p23
RMSD bond length	0.004
RMSD bond angle	0.708
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.660	2.730
High resolution limit [Å]	2.660	2.660
Rmerge	0.109	0.761
Rmeas	0.118	0.821
Rpim	0.044	0.306
Total number of observations	218095
Number of reflections	31505	2074
<I/σ(I)>	11.6
Completeness [%]	99.1	90.7
Redundancy	6.9	6.9
CC(1/2)	0.997	0.878

Crystallization Conditions

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