6TDR

Crystal structure of the disulfide engineered HLA-A0201 molecule devoid of peptide (annealed)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	58.728, 82.735, 83.891
Unit cell angles	90.00, 90.06, 90.00

Refinement procedure

Resolution	83.890 - 1.750
R-factor	0.179
Rwork	0.176
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q3k
RMSD bond length	0.012
RMSD bond angle	1.563
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.000	1.794
High resolution limit [Å]	1.750	1.750
Rmerge	0.095	0.720
Number of reflections	76159	5272
<I/σ(I)>	7.3
Completeness [%]	94.2
Redundancy	2.7
CC(1/2)	1.000	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M HEPES pH 7.5, 20% PEG 10 000, 8% ethylene glycol