8ATP

Small molecule stabilizer (1075481) 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	2021-05-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033200
Spacegroup name	C 2 2 21
Unit cell lengths	82.113, 112.517, 62.496
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.530 - 1.400
R-factor	0.12921
Rwork	0.128
R-free	0.15548
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.015
RMSD bond angle	1.692
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.530	1.452
High resolution limit [Å]	1.400	1.400
Number of reflections	56961	5599
<I/σ(I)>	34.1
Completeness [%]	99.8
Redundancy	13.4
CC(1/2)	1.000	0.990

Crystallization Conditions

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