4IKK

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	41.510, 83.130, 63.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.760 - 1.900
R-factor	0.2023
Rwork	0.199
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.491
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]	83.130	19.758	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.075	0.037	0.368
Rmeas		0.045	0.436
Rpim		0.025	0.232
Total number of observations		1976	7724
Number of reflections	17616
<I/σ(I)>	12.2	29.2	2.5
Completeness [%]	98.1	97	94.9
Redundancy	3.3	3.1	3.2

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