8AQ1

small molecule stabilizer for ERalpha and 14-3-3 (1083743)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873128
Spacegroup name	C 2 2 21
Unit cell lengths	82.249, 112.428, 62.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.160 - 1.400
R-factor	0.16184
Rwork	0.161
R-free	0.18083
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.013
RMSD bond angle	1.859
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.840	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	57400	2810
<I/σ(I)>	25.1
Completeness [%]	100.0
Redundancy	12.8
CC(1/2)	0.991	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.095 M HEPES (pH 7.1), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol