7O6F

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-178

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-04
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.802, 112.469, 62.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.440 - 2.000
R-factor	0.1975
Rwork	0.197
R-free	0.21560
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]	29.990	29.990	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.102	0.049	0.274
Rmeas	0.124	0.060	0.329
Rpim	0.069	0.034	0.177
Total number of observations		669	4408
Number of reflections	19924	236	1452
<I/σ(I)>	7.8	16.2	2.9
Completeness [%]	99.2	92	99.4
Redundancy	3.2	2.8	3
CC(1/2)	0.931	0.991	0.918

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