7NXS

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-184

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	82.765, 112.547, 62.519
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.680 - 1.200
R-factor	0.1834
Rwork	0.183
R-free	0.19450
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]	66.680	66.680	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.047	0.034	0.909
Rmeas	0.049	0.036	0.948
Rpim	0.014	0.011	0.267
Total number of observations		7336	55634
Number of reflections	91174	640	4463
<I/σ(I)>	22	79.9	2.4
Completeness [%]	100.0	99.6	100
Redundancy	12.6	11.5	12.5
CC(1/2)	0.999	0.997	0.843

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