8DW5

Complex of Human Transthyretin with 3',5'-Dichlorophenylanthranilic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	I 2 2 2
Unit cell lengths	41.198, 64.079, 84.529
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.260 - 1.520
R-factor	0.2008
Rwork	0.197
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tha
RMSD bond length	0.014
RMSD bond angle	1.658
Data reduction software	iMOSFLM (7.4.0)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.060	51.060	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.119	0.055	3.931
Rmeas	0.124	0.058	3.931
Rpim	0.035	0.018	1.070
Number of reflections	17632	132	859
<I/σ(I)>	11	29.8	1
Completeness [%]	100.0	99.2	100
Redundancy	12.6	10.3	13
CC(1/2)	0.999	0.998	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.71	298	1.3 M sodium citrate pH 5.71, 3% glycerol