5K1J

Human TTR altered by a rhenium tris-carbonyl Pyta-C8 derivative

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	2016-04-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.175919
Spacegroup name	P 21 21 2
Unit cell lengths	42.820, 83.100, 65.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.550 - 1.690
R-factor	0.17391
Rwork	0.171
R-free	0.22199
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pme
RMSD bond length	0.020
RMSD bond angle	2.027
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.740
High resolution limit [Å]	1.690	1.690
Rmerge	0.033	0.631
Number of reflections	49863
<I/σ(I)>	22.92	2.22
Completeness [%]	99.1	92.4
Redundancy	3.45	2.88
CC(1/2)	1.000

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: 21% polyethylene glycol 4,000 (PEG4K), 0.14 M imidazole malate, pH 6.0 cryosoak: 40% SM2 (12.5 % ethylene glycol, 12.5 % glycerol, 12.5 % 1,2-propanediol, 25 % DMSO and 37.5% 1,4-dioxane) 50% PEG 8K and 0.2 milli-M of rhenium tris-carbonyl Pyta-C8 derivative.