6EI2

Crystal Structure of HLA-A68 presenting a C-terminally extended peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96864
Spacegroup name	P 21 21 21
Unit cell lengths	59.061, 80.247, 110.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.530 - 1.610
R-factor	0.1586
Rwork	0.158
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 4HWZ 5t6x 4rmu 4hwz
RMSD bond length	0.016
RMSD bond angle	1.714
Data reduction software	SCALA (3.3.22)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.531	29.531	1.700
High resolution limit [Å]	1.610	5.090	1.610
Rmerge		0.057	0.602
Rmeas	0.103	0.062	0.654
Rpim	0.040	0.025	0.253
Total number of observations	454107
Number of reflections	68846	2373	9873
<I/σ(I)>	11.3	9.8	1.3
Completeness [%]	99.9	99.5	99.5
Redundancy	6.6	5.9	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	12% PEG3350 0.005M cobalt chloride 0.005M cadmium chloride 0.005M nickel chloride 0.005M magnesium chloride 0.1M HEPES pH 7.5