9EBL

Crystal structure of the hERbeta LBD complexed with androstenediol and SRC 2-2 peptide (crystal form 1)

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	2024-10-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	47.940, 213.735, 52.507
Unit cell angles	90.00, 98.66, 90.00

Refinement procedure

Resolution	39.460 - 2.200
R-factor	0.2366
Rwork	0.234
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.544
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]	39.460	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.190	1.506
Rmeas	0.205	1.622
Rpim	0.077	0.597
Total number of observations	371225	33365
Number of reflections	52733	4599
<I/σ(I)>	8.2	1.6
Completeness [%]	100.0
Redundancy	7	7.3
CC(1/2)	0.998	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1 M sodium HEPES pH 7.5, 22% w/v PEG 5000 MME