5CLX

X-ray structure of perdeuterated TTR mutant - S52P at 1.28A 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	42.774, 85.802, 64.153
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.900 - 1.280
R-factor	0.1509
Rwork	0.149
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pvl
RMSD bond length	0.022
RMSD bond angle	2.052
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]	64.153	42.901	1.350
High resolution limit [Å]	1.280	4.050	1.280
Rmerge		0.047	1.076
Rmeas	0.072
Rpim	0.032	0.025	0.531
Total number of observations	299781	9893	43037
Number of reflections	61400
<I/σ(I)>	11	31.4	1.4
Completeness [%]	99.7	99.4	99.6
Redundancy	4.9	4.7	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	2.1M di-sodium malonate