Experiment: 5C0B

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3UTQ	PDB entry 3UTQ for the MHC part and 4UTQ for the TCR part.
experimental model	PDB	4UTQ	PDB entry 3UTQ for the MHC part and 4UTQ for the TCR part.

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M HEPES, pH 7.5, 15% PEG 4000, 0.2M sodium acetate

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.32

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 43.94	�� = 96.98
b = 100.28	�� = 98.05
c = 122.44	�� = 96.53

Symmetry
Space Group	P 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2012-03-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97630	Diamond	I03

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.03	42.76	97.6	0.05	0.069	0.046	8	2	128366	128366

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.03	2.08	96.7		0.268	0.268	0.428	2.8	1.9	9447

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 3UTQ for the MHC part and 4UTQ for the TCR part.	2.03	42.76	121919	6446	97.55	0.194	0.1921	0.2307	RANDOM	52.559

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
1.91	0.29	-0.77	0.95	0.6	-2.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.023
r_dihedral_angle_4_deg	20.99
r_dihedral_angle_3_deg	19.315
r_dihedral_angle_1_deg	7.527
r_mcangle_it	2.306
r_angle_refined_deg	1.923
r_mcbond_other	1.504
r_mcbond_it	1.503
r_angle_other_deg	1.269
r_chiral_restr	0.144

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.023
r_dihedral_angle_4_deg	20.99
r_dihedral_angle_3_deg	19.315
r_dihedral_angle_1_deg	7.527
r_mcangle_it	2.306
r_angle_refined_deg	1.923
r_mcbond_other	1.504
r_mcbond_it	1.503
r_angle_other_deg	1.269
r_chiral_restr	0.144
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_bond_other_d	0.005
r_gen_planes_other	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13402
Nucleic Acid Atoms
Solvent Atoms	472
Heterogen Atoms	306

Software

Software
Software Name	Purpose
SCALA	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.