7O6K

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-080

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	82.598, 112.501, 62.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.480 - 1.400
R-factor	0.1704
Rwork	0.170
R-free	0.18860
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]	34.480	34.480	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.028	0.024	0.121
Rmeas	0.029	0.026	0.126
Rpim	0.008	0.008	0.034
Total number of observations		3458	37627
Number of reflections	57607	339	2817
<I/σ(I)>	51.1	89	16.1
Completeness [%]	99.9	83.7	100
Redundancy	13.2	10.2	13.4
CC(1/2)	1.000	0.999	0.995

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