5N5Q

Human TTR altered conformation from soaking in iron chloride.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.73915
Spacegroup name	P 21 21 2
Unit cell lengths	42.730, 81.810, 69.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.900 - 2.530
R-factor	0.19508
Rwork	0.192
R-free	0.25252
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k1j
RMSD bond length	0.013
RMSD bond angle	1.604
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.680
High resolution limit [Å]	2.530	2.530
Rmerge	0.200	1.980
Number of reflections	15593	2460
<I/σ(I)>	8.28	0.83
Completeness [%]	99.2	95.3
Redundancy	13.21	12.2
CC(1/2)	0.996	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	protein: 10 mg/ml Dialysed in 100 milli-M NaCl, 50 milli-M sodium acetate, pH 5.5 precipitant: 27 % polyethylene glycol 4,000, 0.2 M imidazole malate, pH 6.0. cryosoak: 40% SM3 (, 25 % MPEG 5K, 25 % diethylene glycol + 25 % ethylene glycol + 25 % glycerol + 25 % 1,4-dioxane) 25 % MPEG 5K, 0.1 M CHC (citric acid, HEPES, CHES: 90 % acid /10 % basic), 30 mM FeCl2, 2 h soak.