6EOY

Transthyretin in complex with 4-(1,3-Benzothiazol-2-yl)-2-methylaniline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.973
Spacegroup name	P 21 21 2
Unit cell lengths	42.863, 85.509, 64.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.750 - 1.380
R-factor	0.162
Rwork	0.160
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1y1d
RMSD bond length	0.006
RMSD bond angle	0.912
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.750	42.750	1.360
High resolution limit [Å]	1.310	5.070	1.310
Rmerge	0.026	0.018	0.738
Rmeas	0.030	0.021	0.840
Rpim	0.014	0.010	0.391
Number of reflections	56993	1064	5563
<I/σ(I)>	21.8
Completeness [%]	99.2	96.7	99.6
Redundancy	4.2	3.8	4.3
CC(1/2)	1.000	0.999	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	acetate buffer 0.2 M pH 4.8-5.4, ammonium sulfate 1.8-2.2 M, 7% glycerol