9N28

Crystal structure of Melanotaenia fluviatilis estrogen receptor alpha ligand binding domain complexed with estradiol and D22 13mer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9537
Spacegroup name	I 41 3 2
Unit cell lengths	167.863, 167.863, 167.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.570 - 2.100
R-factor	0.2501
Rwork	0.249
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.570	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.080	4.024
Rmeas	0.081	4.049
Rpim	0.009	0.442
Total number of observations	1927545	159408
Number of reflections	23819	1914
<I/σ(I)>	51.7	1.9
Completeness [%]	100.0
Redundancy	80.9	83.3
CC(1/2)	1.000	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.01M iron (III) chloride hexahydrate, 0.1M sodium citrate tribasic dihydrate pH 5.6, 10% Jeffamine M-600