8AZE

Small molecule stabilizer for ERalpha and 14-3-3 (1075306)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.033200
Spacegroup name	C 2 2 21
Unit cell lengths	81.846, 111.849, 62.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.320 - 1.600
R-factor	0.16878
Rwork	0.167
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.009
RMSD bond angle	1.330
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]	45.320	1.657
High resolution limit [Å]	1.600	1.600
Number of reflections	37965	3725
<I/σ(I)>	17.6
Completeness [%]	99.7
Redundancy	4.7
CC(1/2)	0.997	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	35% (v/v) 2-Ethoxyethanol, 100 mM Imidazole/ Hydrochloric acid pH 8.0, 50 mM Calcium acetate