6YOW

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521

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	2018-07-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.03320
Spacegroup name	C 2 2 21
Unit cell lengths	82.542, 112.151, 62.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.620 - 1.230
R-factor	0.17624
Rwork	0.175
R-free	0.19737
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhr
RMSD bond length	0.017
RMSD bond angle	1.946
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.610	1.260
High resolution limit [Å]	1.230	1.230
Rmerge	0.069	0.513
Rmeas	0.073	0.557
Number of reflections	84336	6167
<I/σ(I)>	14.3	2.9
Completeness [%]	100.0	100
Redundancy	8.6
CC(1/2)	0.997	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol