7YBR

Crystal structure of human transthyretin variant A97S complexed with Tolcapone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	84.925, 42.929, 64.841
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.870 - 1.710
R-factor	0.1796
Rwork	0.177
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.007
RMSD bond angle	0.955
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.770
High resolution limit [Å]	1.710	1.710
Rmerge	0.042	0.367
Rmeas	0.049	0.425
Rpim	0.024	0.211
Number of reflections	31836	2555
<I/σ(I)>	31.57377	3
Completeness [%]	99.5	99
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	20% PEG 400, 200 mM Calcium Chloride, 100 mM HEPES