6WL2

preTCRbeta-pMHC complex crystal structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	108.897, 108.897, 316.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.430 - 3.300
R-factor	0.23
Rwork	0.228
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pku 1nfd
RMSD bond length	0.002
RMSD bond angle	0.571
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.360
High resolution limit [Å]	3.300	8.940	3.300
Rmerge	0.147	0.042	1.464
Rmeas	0.159	0.046	1.579
Rpim	0.059	0.018	0.583
Total number of observations	211094
Number of reflections	29673	1687	1434
<I/σ(I)>	4
Completeness [%]	99.9	99.4	100
Redundancy	7.1	6.2	7.2
CC(1/2)		0.996	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.100 M Bicine pH 9.0, 15% (w/v)PEG 20000