4IK6

Crystal structure of human transthyretin in complex with lumiracoxib

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)	1.42500
Spacegroup name	P 21 21 2
Unit cell lengths	41.860, 83.220, 62.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.510 - 2.000
R-factor	0.1946
Rwork	0.192
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.464
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]	83.333	21.703	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.060	0.027	0.328
Rmeas		0.033	0.390
Rpim		0.018	0.210
Total number of observations		1621	7262
Number of reflections	15410
<I/σ(I)>	18.7	48.7	3.1
Completeness [%]	99.8	95.4	99.9
Redundancy	3.3	3.1	3.3

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