7O6G

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-176

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	82.688, 112.450, 62.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.860 - 1.800
R-factor	0.1813
Rwork	0.179
R-free	0.21570
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]	41.860	41.830	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.072	0.023	0.281
Rmeas	0.079	0.025	0.317
Rpim	0.031	0.011	0.145
Total number of observations		1759	8928
Number of reflections	27421	354	1975
<I/σ(I)>	18	43.5	4
Completeness [%]	99.9	99.3	99.2
Redundancy	6.1	5	4.5
CC(1/2)	0.999	1.000	0.946

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