7DT5

Crystal structure of human transthyretin in complex with 4-chloro-9-oxo-9H-xanthene-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	42.205, 85.797, 63.773
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.086 - 1.250
R-factor	0.163
Rwork	0.162
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n85
RMSD bond length	0.005
RMSD bond angle	0.903
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.12-2829_1069: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.900	1.290
High resolution limit [Å]	1.250	1.250
Rmeas	0.054	0.493
Rpim	0.021	0.194
Number of reflections	64785	6089
<I/σ(I)>	17.3	3.5
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.999	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG400, CaCl2, NaOAc