3OZL

Crystal structure of human transthyretin variant A25T in complex with flufenamic acid.

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)	1.4586
Spacegroup name	P 21 21 2
Unit cell lengths	43.930, 85.607, 65.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.140 - 1.900
R-factor	0.2011
Rwork	0.199
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i9a
RMSD bond length	0.014
RMSD bond angle	1.368
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]	65.233	26.189	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.057	0.028	0.310
Total number of observations		2917	12830
Number of reflections	19697
<I/σ(I)>	17.5	17.2	2.4
Completeness [%]	98.6	96.6	97.6
Redundancy	4.6	4.2	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M Hepes sodium pH 7.5, 28% PEG 400, 0.2 calcium chloride dihydrate, VAPOR DIFFUSION, HANGING DROP, temperature 293K, soaking for 1 h with ligand.