7O6O

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-096

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	82.615, 112.572, 62.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.870 - 1.400
R-factor	0.1845
Rwork	0.183
R-free	0.20930
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]	41.870	41.870	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.100	0.075	2.128
Rmeas	0.104	0.079	2.213
Rpim	0.029	0.023	0.605
Total number of observations		4925	37535
Number of reflections	57744	410	2830
<I/σ(I)>	12.3	39.4	1.1
Completeness [%]	100.0	99.3	100
Redundancy	13	12	13.3
CC(1/2)	0.998	0.994	0.593

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