8AFN

Small molecule stabilizer (compound 1) for ERalpha and 14-3-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	81.742, 111.898, 62.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.400 - 1.360
R-factor	0.1738
Rwork	0.173
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.010	1.380
High resolution limit [Å]	1.360	1.360
Number of reflections	113349	2234
<I/σ(I)>	26.6
Completeness [%]	96.3
Redundancy	1.9
CC(1/2)	1.000	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES pH 7.1, 0.19 M CaCl2, 5% glycerol, 24% PEG 400