8W86

HLA-DQ2.5-B/C hordein peptide in complex with DQN0385AE02

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	2019-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	73.701, 127.187, 130.365
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	126.220 - 2.236
R-factor	0.243
Rwork	0.241
R-free	0.28040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7VG1
RMSD bond length	0.008
RMSD bond angle	1.030
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]	126.220	126.220	2.457
High resolution limit [Å]	2.236	6.921	2.236
Rmerge	0.102	0.034	1.229
Rmeas	0.113	0.037	1.344
Rpim	0.048	0.016	0.538
Total number of observations	412512	20792	23238
Number of reflections	77604	3879	3880
<I/σ(I)>	10.72	29.04	1.56
Completeness [%]	93.6	99.7	61.4
Completeness (spherical) [%]	69.1	99.7	14.0
Completeness (ellipsoidal) [%]	93.6	99.7	61.4
Redundancy	5.32	5.36	5.99
CC(1/2)	0.998	0.998	0.511
Anomalous completeness (spherical)	68.0	99.7	14.0
Anomalous completeness	92.1	99.7	60.2
Anomalous redundancy	2.7	2.8	3.0
CC(ano)	-0.073	-0.160	0.020
|DANO|/σ(DANO)	0.8	0.6	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.849 Å	0.962, 0.962, 0.962
2.235 Å	0.000, 0.000, 0.000
2.394 Å	-0.274, -0.274, -0.274

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	0.1 M MES monohydrate (pH5.5), 12.0 %w/v Polyethylene glycol 8,000, 0.1 M Calcium acetate hydrate, and 30 %v/v Ethylene glycol as cryoprotectant