4IK7

Crystal structure of human transthyretin in complex with indomethacin

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	MARMOSAIC 325 mm CCD
Wavelength(s)	1.42500
Spacegroup name	P 21 21 2
Unit cell lengths	42.030, 83.570, 63.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.790 - 2.100
R-factor	0.2039
Rwork	0.202
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.370
Data scaling software	SCALA (3.2.25)
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.624	21.791	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.085	0.032	0.377
Rmeas		0.039	0.448
Rpim		0.021	0.238
Total number of observations		1470	6476
Number of reflections	13519
<I/σ(I)>	12	27	3
Completeness [%]	99.9	97.4	99.9
Redundancy	3.4	3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.2M Calcium chloride, 0.1M HEPES sodium pH 7.5, 28% v/v Polyethylene glycol 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K