4IIZ

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

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	2008-09-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.425
Spacegroup name	P 21 21 2
Unit cell lengths	41.880, 83.000, 62.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.680 - 2.100
R-factor	0.1755
Rwork	0.172
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.132
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]	83.045	21.673	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.056	0.033	0.260
Rmeas		0.041	0.311
Rpim		0.024	0.166
Total number of observations		1337	6008
Number of reflections	13337
<I/σ(I)>	20.6	52.1	4
Completeness [%]	99.8	95.7	100
Redundancy	3.2	2.9	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	VAPOR DIFFUSION, HANGING DROP, temperature 293K