6HMT

Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 2

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	2016-08-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	81.934, 112.435, 62.394
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.218 - 1.100
R-factor	0.1813
Rwork	0.181
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	PHENIX (dev_3139)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.220	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.052
Rmeas	0.054
Number of reflections	114386	4256
<I/σ(I)>	22.3	1.9
Completeness [%]	98.1	74.5
Redundancy	11.9	6.5
CC(1/2)	1.000	0.657

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