4DER

Crystal Structure of the Wild Type TTR Binding Apigenin (TTRwt:API)

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	2009-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.4589
Spacegroup name	P 21 21 2
Unit cell lengths	43.152, 85.132, 64.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.490 - 1.900
R-factor	0.1917
Rwork	0.189
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cfm
RMSD bond length	0.014
RMSD bond angle	1.422
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.089	0.044	0.506
Number of reflections	19821
<I/σ(I)>	7.9
Completeness [%]	94.4	99.4	72.5
Redundancy	5.1	5.2	3.7

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