4IKJ

Crystal structure of wild-type human transthyretin in complex with sulindac

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-16
Detector	MAR CCD 165 mm
Wavelength(s)	1.4250
Spacegroup name	P 21 21 2
Unit cell lengths	42.420, 83.490, 63.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 2.100
R-factor	0.2014
Rwork	0.198
R-free	0.25720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.501
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.888	19.842	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.077	0.038	0.231
Rmeas		0.048	0.280
Rpim		0.028	0.156
Total number of observations		1347	5813
Number of reflections	13202
<I/σ(I)>	12	22.2	4.4
Completeness [%]	95.9	94.5	99.8
Redundancy	3	2.9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	10mg/mL wtTTR, 0.2M Calcium chloride, 0.1M HEPES sodium pH 7.5, 28% v/v Polyethylene glycol 400 (Hampton Research's Crystal Screen I, #14), VAPOR DIFFUSION, HANGING DROP, temperature 291K