7BI3

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-179

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	2020-02-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976284
Spacegroup name	C 2 2 21
Unit cell lengths	82.252, 112.542, 62.472
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.407 - 1.200
R-factor	0.1755
Rwork	0.175
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.014
RMSD bond angle	1.341
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.410	66.410	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.048	0.039	0.642
Rmeas	0.050	0.041	0.670
Rpim	0.014	0.013	0.188
Number of reflections	90140	641	4339
<I/σ(I)>	23.2		3.1
Completeness [%]	99.6	99.9	98.9
Redundancy	12.6	11.4	12.7
CC(1/2)	0.999	0.992	0.829

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