7O3R

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-042

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-20
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.530, 112.521, 62.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.470 - 1.800
R-factor	0.1823
Rwork	0.181
R-free	0.21520
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]	34.470	34.470	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.059	0.015	0.241
Rmeas	0.064	0.017	0.271
Rpim	0.025	0.007	0.122
Total number of observations		1319	7364
Number of reflections	27415	259	1590
<I/σ(I)>	20.7	51.7	4.2
Completeness [%]	99.9	98.7	98.8
Redundancy	6.1	5.1	4.6
CC(1/2)	0.999	1.000	0.957

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