5CNH

X-ray structure of perdeuterated wild-type TTR at 1.42A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97242
Spacegroup name	P 21 21 2
Unit cell lengths	42.640, 85.793, 64.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.158 - 1.420
R-factor	0.154
Rwork	0.152
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pvl
RMSD bond length	0.020
RMSD bond angle	1.777
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.158	38.184	1.500
High resolution limit [Å]	1.419	4.490	1.420
Rmerge		0.023	1.392
Rmeas	0.049
Rpim	0.023	0.014	0.732
Total number of observations	193286	6318	27612
Number of reflections	45102
<I/σ(I)>	15.6	61.1	1
Completeness [%]	99.5	99.1	98.6
Redundancy	4.3	4	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	2.4M di-sodium malonate