7NR7

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-111

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	83.015, 112.864, 62.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.930 - 1.400
R-factor	0.1964
Rwork	0.195
R-free	0.22200
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]	45.720	45.720	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.091	0.105	0.851
Rmeas	0.095	0.110	0.922
Rpim	0.027	0.032	0.346
Total number of observations		4727	20010
Number of reflections	58191	415	2871
<I/σ(I)>	14.1	28.9	1.8
Completeness [%]	100.0	99.7	99.9
Redundancy	11.9	11.4	7
CC(1/2)	0.997	0.992	0.860

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