7O34

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-043

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.7749
Spacegroup name	C 2 2 21
Unit cell lengths	82.553, 112.318, 62.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.580 - 1.200
R-factor	0.1893
Rwork	0.188
R-free	0.20640
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	0.043	0.041	0.367
Rmeas	0.051	0.049	0.464
Rpim	0.025	0.026	0.279
Total number of observations		1233	7497
Number of reflections	58640	309	3072
<I/σ(I)>	11.3	33.4	2
Completeness [%]	65.0	48.3	69.7
Redundancy	3.4	4	2.4
CC(1/2)	0.998	0.994	0.823

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