4DES

Crystal Structure of the Wild Type TTR Binding Chrysin (TTRwt:CHR)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.43
Spacegroup name	P 21 21 2
Unit cell lengths	42.476, 83.286, 62.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.270 - 1.750
R-factor	0.1969
Rwork	0.195
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.663
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.095	0.056	0.454
Number of reflections	24539
<I/σ(I)>	7.8
Completeness [%]	97.7	98.4	88.6
Redundancy	4.8	4.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2 M calcium chloride, 0.1 M HEPES, pH 7.5, 28% PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 293K