6MKD

4699 TCR bound to I-Ab Padi4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-10
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	255.448, 73.643, 64.566
Unit cell angles	90.00, 90.39, 90.00

Refinement procedure

Resolution	29.242 - 3.200
R-factor	0.2351
Rwork	0.233
R-free	0.27790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p23
RMSD bond length	0.008
RMSD bond angle	1.152
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.390	3.420
High resolution limit [Å]	3.200	3.200
Rmerge	0.136	0.695
Rmeas	0.159	0.808
Rpim	0.081	0.409
Total number of observations	73637
Number of reflections	19627	3564
<I/σ(I)>	6.7
Completeness [%]	98.3	98.9
Redundancy	3.8	3.8
CC(1/2)	0.994	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	14% PEG 4000, 100mM NaCacodylate, 100 mM NaCitrate