6YOX

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-027

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91587
Spacegroup name	C 2 2 21
Unit cell lengths	82.148, 111.890, 62.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.010 - 2.050
R-factor	0.19537
Rwork	0.193
R-free	0.24518
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.009
RMSD bond angle	1.197
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]	62.280	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.260	0.950
Rmeas	0.272	1.014
Number of reflections	18437	1348
<I/σ(I)>	6
Completeness [%]	100.0	100
Redundancy	11.6
CC(1/2)	0.994	0.887

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