9ECF

Crystal structure of the hERbeta LBD complexed with androstenediol and SRC 2-2 peptide (crystal form 2)

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	2024-10-19
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	76.535, 108.381, 120.601
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	38.970 - 2.000
R-factor	0.2517
Rwork	0.250
R-free	0.27750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.483
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]	39.740	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.180	1.513
Rmeas	0.194	1.627
Rpim	0.072	0.596
Total number of observations	907667
Number of reflections	127984	6261
<I/σ(I)>	9.6
Completeness [%]	99.5	98.8
Redundancy	7.1	7.2
CC(1/2)	0.999	0.291

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.2 M ammonium acetate, 0.1 M Bis-Tris pH 5.5, 25% w/v PEG 3350