8AXE

Small molecule stabilizer for ERalpha and 14-3-3 (1074210)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.96863
Spacegroup name	C 2 2 21
Unit cell lengths	81.554, 112.167, 62.411
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.640 - 1.800
R-factor	0.18936
Rwork	0.188
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.007
RMSD bond angle	1.181
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.640	1.864
High resolution limit [Å]	1.800	1.800
Number of reflections	24645	2379
<I/σ(I)>	14.44
Completeness [%]	94.8
Redundancy	3.5
CC(1/2)	0.972	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol