8W84

HLA-DQ2.5-alpha2 gliadin peptide in complex with DQN0344AE02

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	I 21 21 21
Unit cell lengths	82.860, 138.707, 201.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	114.330 - 2.105
R-factor	0.2634
Rwork	0.260
R-free	0.32510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7VG1
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	114.332	114.332	2.290
High resolution limit [Å]	2.105	7.046	2.105
Rmerge	0.078	0.030	1.421
Rmeas	0.083	0.032	1.516
Rpim	0.028	0.011	0.523
Total number of observations	354515	17025	16425
Number of reflections	39315	1965	1966
<I/σ(I)>	17.13	52.71	1.53
Completeness [%]	93.4	99.8	61.4
Completeness (spherical) [%]	58.1	99.8	13.2
Completeness (ellipsoidal) [%]	93.4	99.8	61.4
Redundancy	9.02	8.66	8.35
CC(1/2)	0.999	1.000	0.552
Anomalous completeness (spherical)	57.5	99.9	12.9
Anomalous completeness	93.3	99.9	61.7
Anomalous redundancy	4.7	4.9	4.3
CC(ano)	-0.156	-0.402	0.007
|DANO|/σ(DANO)	0.8	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.105 Å	1.000, 1.000, 1.000
2.126 Å	0.000, 0.000, 0.000
3.384 Å	0.000, 0.000, 0.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	80 mM di-Sodium malonate (pH4.0), 9.6 %w/v Polyethylene glycol 3,350, and 25 %v/v Ethylene glycol as cryoprotectant