4PME

Human transthyretin (TTR) complexed with ferulic acid and curcumin.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979338
Spacegroup name	P 21 21 2
Unit cell lengths	42.990, 84.670, 64.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.335 - 1.264
R-factor	0.1822
Rwork	0.181
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pm1
RMSD bond length	0.007
RMSD bond angle	1.178
Data scaling software	XDS
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.335	1.340
High resolution limit [Å]	1.260	1.260
Rmerge	0.055
Number of reflections	63061
<I/σ(I)>	18.58	1.02
Completeness [%]	99.7	98.2
Redundancy	8.84	8.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	protein: 5 mg/ml dialysed in 0.1 M NaCl, 0.05 M NaAc, pH 5.5 with 5 milli-M curcumin. precipitant:: 45% MPEG 2,000, 0.1 M sodium cacodylate, pH 7.5. Cryoprotectant: 40% mixed (25% dioxane, 25% DMSO, 12.5% ethylene glycol, 12.5% 1,2-propanediol, 12.5% glycerol, 12.5% 2,3-butanediol), 50% (25% MPEG 5000, 0.1 M mixed (Na acetate, ADA, Bicine buffer: 40% pH 4.0 / 60% pH 9.0)