6WL3

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	109.430, 109.430, 316.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.940 - 3.450
R-factor	0.2214
Rwork	0.220
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pku 1nfd
RMSD bond length	0.002
RMSD bond angle	0.565
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	3.520
High resolution limit [Å]	3.450	9.020	3.450
Rmerge	0.216	0.045	1.143
Rmeas	0.228	0.048	1.208
Rpim	0.070	0.016	0.383
Total number of observations	262230
Number of reflections	25989	1595	1419
<I/σ(I)>	3
Completeness [%]	98.6	96.2	99.6
Redundancy	10.1	8.9	9.6
CC(1/2)		1.000	0.687

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