6WL4

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	110.546, 110.546, 316.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.440 - 3.600
R-factor	0.2284
Rwork	0.226
R-free	0.26880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pku 1nfd
RMSD bond length	0.002
RMSD bond angle	0.540
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	3.710
High resolution limit [Å]	3.600	8.230	3.600
Rmerge	0.280	0.074	1.416
Rmeas	0.298	0.079	1.506
Rpim	0.099	0.027	0.508
Total number of observations	204887
Number of reflections	23600	2137	1920
<I/σ(I)>	2.3
Completeness [%]	99.1	97	99.5
Redundancy	8.7	7.9	8.6
CC(1/2)		0.997	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.100 M Bicine pH 9.5, 15% (w/v)PEG 20000