6BJ2

TCR589 in complex with HIV(Pol448-456)/HLA-B35

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	156.480, 59.280, 123.570
Unit cell angles	90.00, 110.77, 90.00

Refinement procedure

Resolution	42.756 - 3.350
R-factor	0.2467
Rwork	0.245
R-free	0.27570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1A1N 2ak4 4jry
RMSD bond length	0.005
RMSD bond angle	0.541
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	XDS (Oct 15, 2015)
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.470
High resolution limit [Å]	3.350	3.350
Rmerge	0.112	0.737
Rmeas	0.133	0.889
Rpim	0.072	0.489
Number of reflections	15094	1439
<I/σ(I)>	8.96	1.6
Completeness [%]	97.0	94.02
Redundancy	3.3	3.2
CC(1/2)	0.995	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	295	0.1 M Tris, pH 8.0, 20% PEG3350, 0.002 M zinc chloride