7NXY

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-181

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	82.572, 113.018, 62.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.660 - 1.200
R-factor	0.1913
Rwork	0.191
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.670	66.670	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.080	0.026	3.263
Rmeas	0.083	0.028	3.408
Rpim	0.023	0.008	0.976
Total number of observations		7442	55937
Number of reflections	91585	646	4542
<I/σ(I)>	13.4	59.9	0.7
Completeness [%]	100.0	99.9	100
Redundancy	12.4	11.5	12.3
CC(1/2)	1.000	1.000	0.553

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