6FFT

Neutron structure of human transthyretin (TTR) S52P mutant in complex with tafamidis at room temperature to 2A resolution (quasi-Laue)

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI III
Synchrotron site	ILL
Beamline	LADI III
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2017-03-01
Detector	LADI III
Wavelength(s)	2.7-3.6
Spacegroup name	P 21 21 2
Unit cell lengths	43.901, 85.703, 65.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.866 - 2.000
R-factor	0.2363
Rwork	0.231
R-free	0.28010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5clx
RMSD bond length	0.017
RMSD bond angle	1.975
Data reduction software	LAUEGEN
Data scaling software	LSCALE
Phasing software	REFMAC
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.900	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.121	0.208
Rpim	0.070	0.151
Number of reflections	17225	1364
<I/σ(I)>	6	4
Completeness [%]	71.9	56.3
Redundancy	2.6	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.3M sodium malonate pD 5.9
1	VAPOR DIFFUSION, SITTING DROP		293	2.3M sodium malonate pD 5.9