4RA3

Crystal structure of dimeric S33C beta-2 microglobulin mutant in complex with Thioflavin (ThT) at 2.8 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	110
Detector technology	PIXEL
Collection date	2014-01-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97088
Spacegroup name	P 32 2 1
Unit cell lengths	80.038, 80.038, 177.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.310 - 2.800
R-factor	0.17252
Rwork	0.171
R-free	0.20649
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s6c
RMSD bond length	0.010
RMSD bond angle	1.453
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	BALBES
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	177.700	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.059	1.139
Number of reflections	16940
<I/σ(I)>	21.4	2
Completeness [%]	100.0	100
Redundancy	9.6	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	25% v/v PEG4000, 0.1 M sodium chloride, 5 mM thioflavin, 0.1 M HEPES sodium, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K