8AI0

Small molecular stabilizer for ERalpha and 14-3-3sigma (1080268)

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	2021-08-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	81.791, 112.201, 62.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 1.600
R-factor	0.1545
Rwork	0.153
R-free	0.17670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.420	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	498947	1786
<I/σ(I)>	40.6
Completeness [%]	98.9
Redundancy	13.2
CC(1/2)	1.000	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES (pH 7.1), PEG400 (28% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol