8W85

HLA-DQ2.5-gamma2 gliadin peptide in complex with DQN0385AE01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2018-12-05
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.10000
Spacegroup name	C 2 2 2
Unit cell lengths	150.525, 243.913, 136.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.470 - 2.769
R-factor	0.2554
Rwork	0.253
R-free	0.29990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7VG1
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	136.081	136.081	3.105
High resolution limit [Å]	2.769	8.886	2.769
Rmerge	0.120	0.030	1.883
Rmeas	0.124	0.032	1.956
Rpim	0.034	0.009	0.524
Total number of observations	571351	27091	28797
Number of reflections	41787	2089	2089
<I/σ(I)>	16.25	52.89	1.57
Completeness [%]	94.0	99.6	64.8
Completeness (spherical) [%]	65.3	99.6	11.3
Completeness (ellipsoidal) [%]	94.0	99.6	64.8
Redundancy	13.67	12.97	13.79
CC(1/2)	0.999	0.999	0.684
Anomalous completeness (spherical)	64.6	99.8	10.9
Anomalous completeness	94.0	99.8	63.6
Anomalous redundancy	7.1	7.3	7.2
CC(ano)	-0.036	-0.030	-0.027
|DANO|/σ(DANO)	0.8	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
3.510 Å	1.000, 1.000, 1.000
3.193 Å	0.000, 0.000, 0.000
2.751 Å	0.000, 0.000, 0.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.1 M Ammonium sulfate, 10.0 %w/v Polyethylene glycol 3,350, and 30 %v/v Ethylene glycol as cryoprotectant