7O5X

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-173

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	82.478, 112.233, 62.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.070 - 1.800
R-factor	0.1864
Rwork	0.185
R-free	0.21890
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]	34.070	34.050	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.083	0.024	0.240
Rmeas	0.090	0.027	0.321
Rpim	0.036	0.012	0.212
Total number of observations		1761	1741
Number of reflections	26174	351	1174
<I/σ(I)>	14.2	37.9	1.7
Completeness [%]	96.0	98.9	59.6
Redundancy	5.7	5	1.5
CC(1/2)	0.998	0.999	0.883

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