4PMF

Human transthyretin (TTR) complexed with 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)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	43.255, 85.487, 64.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.000 - 1.350
R-factor	0.1777
Rwork	0.176
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pm1
RMSD bond length	0.007
RMSD bond angle	1.258
Data scaling software	XDS
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.000	1.400
High resolution limit [Å]	1.350	1.350
Rmerge	0.065
Number of reflections	52995
<I/σ(I)>	18.07	1.94
Completeness [%]	99.9	99.9
Redundancy	8.95	9.03

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Precipitant: 40% MPEG 2,000, 1% dioxane, 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 5K, 0.1 M mixed (sodium acetate, ADA, bicine 20% pH 4 and 80% pH 9), 3 milli-M Curcumin for 20 min