7NLE

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-118

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	82.422, 112.403, 62.526
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.800 - 1.400
R-factor	0.1973
Rwork	0.196
R-free	0.22680
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]	41.800	41.800	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.094	0.102	1.059
Rmeas	0.098	0.107	1.110
Rpim	0.028	0.031	0.329
Total number of observations		4612	31872
Number of reflections	57416	407	2819
<I/σ(I)>	13.4	30.7	2
Completeness [%]	100.0	99.4	100
Redundancy	12.5	11.3	11.3
CC(1/2)	0.997	0.991	0.911

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