5L4J

Crystal Structure of Human Transthyretin in Complex with 4,4'-Dihydroxydiphenyl sulfone (Bisphenol S, BPS)

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	2016-05-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.873
Spacegroup name	P 21 21 2
Unit cell lengths	42.773, 86.105, 64.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.050 - 1.620
R-factor	0.177
Rwork	0.175
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.003
RMSD bond angle	0.562
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.100	1.680
High resolution limit [Å]	1.620	1.620
Rmerge	0.079	1.114
Number of reflections	31119
<I/σ(I)>	11.9	1.5
Completeness [%]	99.9	99.5
Redundancy	6.5	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	291	Purified TTRwt was dialyzed against 10 mM sodiumphosphate buffer with 100 mM KCl pH 7.6 and concentrated to 5 mg per ml. BPS was added at 5 x molar excess to the protein. The reservoir contained 1.3 to 1.6 M sodium citrate and 3.5 percent glycerol at pH 5.5. Drop size 3 plus 3 microliter