6PTB

Crystal Structure of ILNAMIAKI peptide bound to HLA-A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	50.676, 63.671, 75.175
Unit cell angles	81.47, 75.85, 77.22

Refinement procedure

Resolution	30.890 - 2.150
R-factor	0.1973
Rwork	0.193
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pwl
RMSD bond length	0.005
RMSD bond angle	0.681
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX (1.15.2-3472)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.530	2.190
High resolution limit [Å]	2.150	2.150
Rpim	0.130	0.437
Number of reflections	47203	2366
<I/σ(I)>	4.6
Completeness [%]	98.1	96.57
Redundancy	3.5
CC(1/2)	0.944	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	15% v/v PEG3350, 100 mM MES