7EJQ

Crystal structure of human transthyretin in complex with 8-chloro-9-oxo-9H-xanthene-3-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 PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	42.027, 85.359, 63.487
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.946 - 1.150
R-factor	0.1458
Rwork	0.145
R-free	0.16740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n85
RMSD bond length	0.007
RMSD bond angle	1.031
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.680	1.190
High resolution limit [Å]	1.150	1.150
Rmeas	0.042	0.293
Rpim	0.016	0.114
Number of reflections	79314	7242
<I/σ(I)>	23.5	6.2
Completeness [%]	96.5
Redundancy	6.6
CC(1/2)	0.999	0.971

Crystallization Conditions

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