5CN3

X-ray structure of wild-type TTR at 1.30A 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	42.751, 85.486, 64.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.510 - 1.300
R-factor	0.154
Rwork	0.152
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pvl
RMSD bond length	0.020
RMSD bond angle	1.985
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]	64.538	42.743	1.370
High resolution limit [Å]	1.299	4.110	1.300
Rmerge		0.020	0.940
Rmeas	0.037
Rpim	0.017	0.011	0.519
Total number of observations	249764	8268	35178
Number of reflections	58869
<I/σ(I)>	15.8	53.9	1.4
Completeness [%]	99.6	99.3	98.1
Redundancy	4.2	4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	2.15M di-sodium malonate