5CLY

X-ray structure of TTR mutant - S52P at 1.23A 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	43.017, 85.929, 63.964
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.700 - 1.230
R-factor	0.1585
Rwork	0.157
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pvl
RMSD bond length	0.023
RMSD bond angle	2.062
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]	63.964	35.696	1.300
High resolution limit [Å]	1.230	3.890	1.230
Rmerge		0.040	0.725
Rmeas	0.049
Rpim	0.024	0.024	0.417
Total number of observations	255231	8452	35608
Number of reflections	67662
<I/σ(I)>	13.5	38.6	1.7
Completeness [%]	97.5	99.1	94.1
Redundancy	3.8	3.5	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	2.5M di-sodium malonate