7O6M

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-097

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	82.328, 112.518, 62.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.130 - 1.400
R-factor	0.1775
Rwork	0.176
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	autoPROC
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]	34.410	34.410	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.015	0.007	0.280
Rmeas	0.021	0.009	0.396
Rpim	0.015	0.007	0.280
Total number of observations		669	5265
Number of reflections	57378	401	2696
<I/σ(I)>	20.4	49.3	2.6
Completeness [%]	99.8	99.1	96.5
Redundancy	1.9	1.7	2
CC(1/2)	1.000	1.000	0.803

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