6TXW

V30G Transthyretin structure in complex with Tolcalpone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97908
Spacegroup name	P 21 2 21
Unit cell lengths	43.674, 65.631, 84.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.630 - 1.153
R-factor	0.1602
Rwork	0.159
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.007
RMSD bond angle	0.887
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.355	84.355	1.157
High resolution limit [Å]	1.150	5.353	1.150
Rmerge	0.125	0.122	0.966
Rmeas	0.137	0.137	1.000
Rpim	0.055	0.060	0.465
Number of reflections	83049	964	846
<I/σ(I)>	8.1
Completeness [%]	96.5	97.8	95.3
Redundancy	6.3	5.5	5.1
CC(1/2)	0.987	0.971	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.2M CaCl2, 30% PEG400, 0.1M HEPES pH 7.0