7N5P

6218 TCR in complex with H2-Db PA224-233 with a cysteine mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	54.334, 72.056, 107.671
Unit cell angles	90.00, 101.28, 90.00

Refinement procedure

Resolution	44.220 - 2.090
R-factor	0.1924
Rwork	0.190
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pqy
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.220	44.220	2.150
High resolution limit [Å]	2.090	9.110	2.090
Rmerge	0.110	0.041	1.050
Rmeas	0.119	0.045	1.151
Rpim	0.046	0.017	0.462
Total number of observations	321778	4071	21428
Number of reflections	48373	614	3680
<I/σ(I)>	11	30.2	2.2
Completeness [%]	99.9	99.4	98.9
Redundancy	6.7	6.6	5.8
CC(1/2)	0.997	0.998	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	20% PEG3350, 0.2M NaF, 0.05M NaForm, 1% 1,5-Diaminopentane dihydrochloride