7ROL

Amyloid-related segment of alphaB-crystallin residues 90-100 with G95W mutation, bromo derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.92004
Spacegroup name	P 64
Unit cell lengths	36.930, 36.930, 24.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.982 - 1.996
Rwork	0.293
R-free	0.33810
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.677
Data reduction software	XDS (20200131)
Data scaling software	SCALEPACK (20200131)
Phasing software	MLPHARE (7.1.004)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.982	31.982	2.070
High resolution limit [Å]	1.996	7.470	2.000
Rmerge	0.097	0.046	1.794
Rmeas	0.100	0.048	1.843
Number of reflections	1372	29	149
<I/σ(I)>	14.9	48.85	1.61
Completeness [%]	99.7	100	100
Redundancy	19.594	17.034	19.067
CC(1/2)	0.999	1.000	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	diammonium phosphate, methyl-2,4-pentandiol