7O3Q

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-041

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-19
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.521, 112.285, 62.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.250 - 1.800
R-factor	0.1838
Rwork	0.182
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.250	33.250	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.108	0.042	0.359
Rmeas	0.118	0.047	0.402
Rpim	0.047	0.020	0.177
Total number of observations		1300	7735
Number of reflections	27327	256	1606
<I/σ(I)>	10.9	26.9	2.2
Completeness [%]	99.9	98.1	99.2
Redundancy	6.1	5.1	4.8
CC(1/2)	0.996	0.997	0.924

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