7O5F

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-161

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	82.749, 112.429, 62.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.370 - 1.800
R-factor	0.1862
Rwork	0.184
R-free	0.22040
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]	41.370	41.350	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.068	0.024	0.243
Rmeas	0.074	0.027	0.284
Rpim	0.030	0.012	0.145
Total number of observations		1770	6582
Number of reflections	27402	353	1936
<I/σ(I)>	18.2	44.5	3.4
Completeness [%]	99.8	99.1	97.2
Redundancy	6	5	3.4
CC(1/2)	0.998	0.998	0.937

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