7O57

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-157

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	82.792, 112.497, 62.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.560 - 1.400
R-factor	0.1746
Rwork	0.174
R-free	0.19130
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]	34.560	34.560	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.042	0.028	0.188
Rmeas	0.044	0.030	0.195
Rpim	0.012	0.010	0.053
Total number of observations		3230	37800
Number of reflections	57878	326	2845
<I/σ(I)>	32	52.9	10.1
Completeness [%]	99.9	80	100
Redundancy	13	9.9	13.3
CC(1/2)	1.000	0.997	0.990

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