7O5O

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-165

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	82.747, 112.375, 62.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.640 - 1.800
R-factor	0.1793
Rwork	0.177
R-free	0.21440
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]	45.640	45.640	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.062	0.018	0.262
Rmeas	0.068	0.021	0.293
Rpim	0.027	0.009	0.128
Total number of observations		1239	7071
Number of reflections	26947	262	1509
<I/σ(I)>	22.8	90.5	3.7
Completeness [%]	98.3	99.5	93.3
Redundancy	6.2	4.7	4.7
CC(1/2)	0.999	0.997	0.960

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