7O6J

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-083

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	82.529, 112.182, 62.696
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.610 - 1.400
R-factor	0.1692
Rwork	0.169
R-free	0.18240
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]	45.610	45.610	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.051	0.038	0.340
Rmeas	0.053	0.040	0.354
Rpim	0.015	0.012	0.096
Total number of observations		4665	37738
Number of reflections	57526	401	2812
<I/σ(I)>	26.4	56.5	6.5
Completeness [%]	100.0	98.8	100
Redundancy	13.2	11.6	13.4
CC(1/2)	0.999	0.996	0.972

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