7O5P

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-166

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-06
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.792, 112.315, 62.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.530 - 1.800
R-factor	0.1865
Rwork	0.185
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	DIALS
Data scaling software	Aimless (0.7.2)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.530	34.510	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.050	0.017	0.184
Rmeas	0.054	0.019	0.206
Rpim	0.022	0.008	0.091
Total number of observations		1761	9451
Number of reflections	27389	351	1965
<I/σ(I)>	25.2	59.5	5.9
Completeness [%]	100.0	99	99.7
Redundancy	6.1	5	4.8
CC(1/2)	0.999	1.000	0.978

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