7YCQ

Crystal structure of human transthyretin variant A97S complexed with Diflunisal

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	2017-11-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	86.114, 42.228, 64.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.260 - 1.990
R-factor	0.1842
Rwork	0.182
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgb
RMSD bond length	0.008
RMSD bond angle	1.043
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	2.060
High resolution limit [Å]	1.989	1.990
Rmerge	0.055	0.398
Rmeas	0.061	0.445
Rpim	0.024	0.195
Number of reflections	16347	1581
<I/σ(I)>	28.2682926829268	3.50819672131148
Completeness [%]	99.0	98
Redundancy	6.2
CC(1/2)		0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	1.5 M Ammonium Sulfate, 0.01M citrate buffer; soaked with 800 micromolar Dilfunisal