7O5S

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-167

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	82.592, 112.101, 62.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.550 - 1.800
R-factor	0.1822
Rwork	0.181
R-free	0.21330
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]	45.550	45.550	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.063	0.023	0.197
Rmeas	0.069	0.026	0.225
Rpim	0.027	0.012	0.106
Total number of observations		1238	6553
Number of reflections	27235	262	1561
<I/σ(I)>	21.3	66.8	4.7
Completeness [%]	99.8	99.5	96.5
Redundancy	6	4.7	4.2
CC(1/2)	0.998	0.992	0.968

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