7O3P

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-116

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	82.396, 112.351, 62.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.420 - 1.400
R-factor	0.1767
Rwork	0.176
R-free	0.19750
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]	34.420	34.420	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.132	0.089	0.666
Rmeas	0.137	0.093	0.693
Rpim	0.038	0.028	0.190
Total number of observations		4433	37354
Number of reflections	57442	387	2817
<I/σ(I)>	11.3	22.3	3.1
Completeness [%]	100.0	96.4	100
Redundancy	13	11.5	13.3
CC(1/2)	0.996	0.994	0.955

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