6XTK

Y114C 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	2018-01-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979540
Spacegroup name	P 21 2 21
Unit cell lengths	42.923, 65.745, 83.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.200 - 1.700
R-factor	0.1935
Rwork	0.192
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.009
RMSD bond angle	0.959
Data reduction software	autoPROC
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX (1.7.3_928)
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.220	38.218	1.790
High resolution limit [Å]	1.699	5.370	1.700
Rmerge	0.052	0.038	0.904
Rmeas	0.061	0.046	1.082
Rpim	0.032	0.024	0.584
Number of reflections	26756	954	3761
<I/σ(I)>	8	5.4	0.9
Completeness [%]	99.4	99.3	97
Redundancy	3.4	3.1	3.2
CC(1/2)	0.990		0.630

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