7AFV

Crystal structure of tetrameric beta-2-microglobulin deltaN6 S52C stabilized by a covalent ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	87.572, 87.572, 56.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.920 - 2.400
R-factor	0.2361
Rwork	0.233
R-free	0.28840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxf
RMSD bond length	0.007
RMSD bond angle	1.553
Data reduction software	XSCALE
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.920	2.530
High resolution limit [Å]	2.400	2.400
Rmerge		1.913
Number of reflections	8519	8519
<I/σ(I)>	9.8
Completeness [%]	100.0
Redundancy	23
CC(1/2)	0.999	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Drop protein volume 0.2 uL Drop well volume 0.1 uL 0.04 M Porpheus Alcohol Mix (Complex ingredient) 0.1 M Morpheus Buffer System 3 pH 8.5 (Buffer) 31 %w/v Morpheus Precipitant Mix 4 (Precipitant) Stock Solutions: Porpheus Alcohol Mix 0.2 M 1,6-hexanediol, 0.2 M 1-butanol, 0.2 M (RS)-1,2-propanediol, 0.2 M 2-propanol, 0.2 M 1,4-butanediol, 0.2 M 1,3-propanediol (for a final concentration of 6.7 mM of 1,6-hexanediol, 1-butanol, (RS)-1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol) Morpheus Buffer System 3 pH 8.5 1M Tris and 1M BICINE (for a final concentration of 39.1 mM Bicine pH = 5.03 and 60.9 M Tris pH = 10.83) Morpheus Precipitant Mix 25% w/v PEG 3350, 25% w/v PEG 1000, 25% v/v MPD (for a final concentration of 7.75% w/v PEG 1000, 7.75% w/v PEG 3350 and 7.75% v/v MPD)