6JP3

Crystal structure of peptide in complex with HLA-A1101.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-09
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	65.502, 90.525, 91.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.260 - 1.660
R-factor	0.16702
Rwork	0.166
R-free	0.19421
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x7q
RMSD bond length	0.026
RMSD bond angle	2.296
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.270	1.703
High resolution limit [Å]	1.660	1.660
Rmeas	0.070	0.858
Number of reflections	64100
<I/σ(I)>	2.4
Completeness [%]	99.0
Redundancy	7.2
CC(1/2)	0.951	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	289	0.2M Sodium malonate, 20% PEG 3350