9N2J

Crystal structure of Melanotaenia fluviatilis estrogen receptor alpha ligand binding domain complexed with estradiol

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	2023-07-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9537
Spacegroup name	I 41 3 2
Unit cell lengths	166.382, 166.382, 166.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.220 - 2.900
R-factor	0.2743
Rwork	0.272
R-free	0.31760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.831
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]	39.220	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.075	2.118
Rmeas	0.075	2.131
Rpim	0.009	0.236
Total number of observations	702562	115697
Number of reflections	9043	1431
<I/σ(I)>	56.4	3.6
Completeness [%]	100.0
Redundancy	77.7	80.9
CC(1/2)	1.000	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	10-14% PEG 3350, 0.1 M ammonium citrate tribasic