7NY4

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-130

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	2019-04-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	82.503, 112.231, 62.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.770 - 1.400
R-factor	0.175
Rwork	0.174
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.016
RMSD bond angle	1.520
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.470	1.430
High resolution limit [Å]	1.400	1.400
Rmerge	0.055	0.130
Rmeas	0.057	0.136
Rpim	0.016	0.038
Number of reflections	57423	2988
<I/σ(I)>	33.4	16.4
Completeness [%]	100.0	100
Redundancy	12.8	12.7
CC(1/2)	0.998	0.993

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