5E4A

Human transthyretin (TTR) complexed with (2,7-Dichloro-fluoren-9-ylideneaminooxy)-acetic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.87006
Spacegroup name	P 21 21 2
Unit cell lengths	43.210, 85.990, 63.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.990 - 1.330
R-factor	0.14202
Rwork	0.139
R-free	0.19239
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tq8
RMSD bond length	0.028
RMSD bond angle	2.452
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.210	1.360
High resolution limit [Å]	1.330	1.330
Rmerge	0.076	1.860
Number of reflections	55377
<I/σ(I)>	14.92	1.22
Completeness [%]	99.9	99.9
Redundancy	9.12	9.23

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Protein: TTR at 5 mg/ml + 1.6 milli-M inhibitor. Precipitant: 18% PEG4K, 0.08M imidazole malate, pH 6.0 and 13.5% PEG10K, 0.06M ammonium acetate, pH 4.5 Cryoprotectant: 10% diethylene glycol + 5% MPD + 15% 2,3-butanediol + 5% 1,4-dioxane, 25% MPEG 5K, 0.1 M mixed (Na acetate, ADA, Bicine - 60% at pH 4/40% at pH 10) 1 milli-M inhibitor.