6TXV

A25T 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	2015-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 2 21
Unit cell lengths	43.836, 65.410, 84.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.340 - 1.600
R-factor	0.1913
Rwork	0.190
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.003
RMSD bond angle	0.601
Data reduction software	XDS
Data scaling software	SCALA
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]	65.410	43.836	1.630
High resolution limit [Å]	1.551	4.900	1.551
Rmerge	0.045	0.032	0.496
Rmeas	0.051	0.036	0.552
Rpim	0.022	0.017	0.238
Number of reflections	36008	1278	5092
<I/σ(I)>	18.2	8.4	3.8
Completeness [%]	99.7	99.9	98.2
Redundancy	5.4	5	5.2
CC(1/2)	0.990		0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.2M CaCl2, 25% PEG400, 0.1M HEPES pH 7.5