7NJ9

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-133

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	82.299, 112.304, 62.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.740 - 1.400
R-factor	0.1687
Rwork	0.168
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	DIALS
Data scaling software	Aimless (0.7.2)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.460	45.460	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.078	0.092	0.143
Rmeas	0.081	0.096	0.149
Rpim	0.023	0.028	0.041
Total number of observations		4591	35401
Number of reflections	57190	406	2804
<I/σ(I)>	24.1	29.3	14.1
Completeness [%]	100.0	99.7	100
Redundancy	12.7	11.3	12.6
CC(1/2)	0.997	0.990	0.993

Crystallization Conditions

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