6HMU

Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C45 mutant bound to disulfide fragment PPI stabilizer 6

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	2016-04-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0331
Spacegroup name	C 2 2 21
Unit cell lengths	81.856, 112.402, 62.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.928 - 1.200
R-factor	0.1883
Rwork	0.187
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.005
RMSD bond angle	0.844
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]	66.180	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.049
Rmeas	0.051
Number of reflections	90076	4343
<I/σ(I)>	28.2	2.9
Completeness [%]	99.9	98.5
Redundancy	12.6	9
CC(1/2)	1.000	0.838

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