6BGA

2B4 I-Ek TCR-MHC complex with affinity-enhancing Velcro peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	I 1 2 1
Unit cell lengths	79.107, 58.851, 224.619
Unit cell angles	90.00, 91.71, 90.00

Refinement procedure

Resolution	47.210 - 2.307
R-factor	0.1946
Rwork	0.192
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p2o
RMSD bond length	0.002
RMSD bond angle	0.530
Data reduction software	XDS (January 10, 2014)
Data scaling software	Aimless (0.1.26)
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.307	2.307
Rmerge	0.142	1.043
Rmeas	0.166	1.223
Rpim	0.085	0.631
Number of reflections	44671	4264
<I/σ(I)>	8.52	1.19
Completeness [%]	97.2	93.69
Redundancy	3.6	3.56
CC(1/2)	0.992	0.481

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	18-20% PEG 3350, 20 mM Na/K phosphate