7NZ6

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-125

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	82.565, 112.612, 62.659
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.470 - 1.400
R-factor	0.1893
Rwork	0.188
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.590	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.028	0.347
Rmeas	0.040	0.490
Rpim	0.028	0.347
Number of reflections	57633	2765
<I/σ(I)>	11.3	1.9
Completeness [%]	99.9	98.2
Redundancy	1.9	2
CC(1/2)	0.999	0.708

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