6AMU

Crystal structure of DMF5 TCR bound to HLA-A2 presenting synthetic peptide MMWDRGLGMM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	232.078, 50.326, 84.361
Unit cell angles	90.00, 99.52, 90.00

Refinement procedure

Resolution	19.940 - 2.151
R-factor	0.1817
Rwork	0.180
R-free	0.22620
RMSD bond length	0.003
RMSD bond angle	0.597
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.230
High resolution limit [Å]	2.150	4.610	2.150
Rmerge	0.096	0.040	0.454
Rmeas	0.119	0.049	0.594
Rpim	0.069	0.028	0.378
Total number of observations	141798
Number of reflections	52057	5424	5055
<I/σ(I)>	9.9
Completeness [%]	98.8	99.7	96.4
Redundancy	2.7	2.8	2.2
CC(1/2)		0.996	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	298	18% PEG3350, 0.25 M magnesium chloride, 0.1 M HEPES