6HKF

Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-14
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	82.019, 112.531, 62.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.282 - 1.801
R-factor	0.1824
Rwork	0.181
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.003
RMSD bond angle	0.588
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.460	1.840
High resolution limit [Å]	1.800	1.800
Rmeas	0.047	0.198
Number of reflections	26955	1428
<I/σ(I)>	33.6	8.3
Completeness [%]	99.3	89.4
Redundancy	6.2
CC(1/2)	0.999	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	278	0.095M Hepes, 0.19M CaCl2, 5% glycerol, 26% PEG 400