8RAL

CL3E peptide bound to the I-Ab murine MHC class II receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979181
Spacegroup name	P 2 21 21
Unit cell lengths	50.057, 76.032, 133.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.850 - 2.100
Rwork	0.216
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.688
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.850	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.087	0.936
Rmeas	0.112	1.199
Rpim	0.070	0.739
Number of reflections	30076	2449
<I/σ(I)>	7.5	1.4
Completeness [%]	99.2
Redundancy	4.3
CC(1/2)	0.997	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	0.2 M magnesium chloride hexahydrate, 0.1 M sodium acetate pH 5.0, 20% w/v PEG 6000