5CM1

X-ray structure of perdeuterated TTR mutant - T119M at 1.22A

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	43.006, 85.617, 63.943
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.810 - 1.220
R-factor	0.1649
Rwork	0.163
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pvl
RMSD bond length	0.024
RMSD bond angle	2.155
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]	63.943	43.006	1.290
High resolution limit [Å]	1.220	3.860	1.220
Rmerge		0.042	0.601
Rmeas	0.046
Rpim	0.022	0.025	0.332
Total number of observations	295295	9782	40967
Number of reflections	70831
<I/σ(I)>	18.3	49.2	2.4
Completeness [%]	99.7	99.4	99
Redundancy	4.2	4	4

Crystallization Conditions

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