4WNJ

Crystal structure of Transthyretin-quercetin complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-23
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	42.858, 85.782, 63.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.891 - 1.398
R-factor	0.1575
Rwork	0.156
R-free	0.19290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.013
RMSD bond angle	1.444
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: dev_1647))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.891	1.470
High resolution limit [Å]	1.398	1.398
Rmerge	0.032	0.481
Number of reflections	47208
<I/σ(I)>	27.3	3.4
Completeness [%]	99.6	98.5
Redundancy	6.3	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	Protein (5 mg/ml) in 20 mM sodium phosphate at pH 7. The reservoir solution was 2.0 M ammonium sulfate, 0.1 M KCl, 0.05 M sodium phosphate, pH 7.0