7NWS

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-185

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	82.338, 112.292, 62.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.150 - 1.200
R-factor	0.1867
Rwork	0.186
R-free	0.20180
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]	62.580	62.580	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.060	0.039	0.779
Rmeas	0.063	0.042	0.814
Rpim	0.018	0.013	0.230
Total number of observations		7126	53689
Number of reflections	89646	633	4283
<I/σ(I)>	18.1	67.2	1.9
Completeness [%]	99.1	99.2	97.5
Redundancy	12.4	11.3	12.5
CC(1/2)	0.998	0.984	0.862

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