3DID

Crystal structure of the F87M/L110M mutant of human transthyretin at pH 4.6 soaked

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	2008-03-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.425
Spacegroup name	P 1 21 1
Unit cell lengths	86.030, 63.470, 48.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.070 - 1.780
R-factor	0.185
Rwork	0.181
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.035
RMSD bond angle	2.165
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.066	1.880
High resolution limit [Å]	1.780	1.780
Rmerge	0.052	0.506
Total number of observations		21553
Number of reflections	48266
<I/σ(I)>	6.6	1.5
Completeness [%]	96.1	93.7
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	ZINC ACETATE 0.2 M, SODIUM CITRATE 0.1 M, AMMONIUM SULFATE 2,0M, PH 4,6; CRYSTALS WERE SOAKED IN MOTHER LIQUOR SUPPLEMENTED WITH 10 % GLYCEROL BEFORE FREEZING IN LIQUID NITROGEN, pH 4.60, VAPOR DIFFUSION, HANGING DROP, temperature 293K