7NXT

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-183

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976284
Spacegroup name	C 2 2 21
Unit cell lengths	82.474, 112.448, 62.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.500 - 1.200
R-factor	0.1817
Rwork	0.181
R-free	0.19450
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]	66.500	66.500	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.039	0.033	0.505
Rmeas	0.040	0.035	0.527
Rpim	0.011	0.011	0.148
Total number of observations		7109	55081
Number of reflections	90621	632	4421
<I/σ(I)>	27.7	91.8	3.6
Completeness [%]	100.0	99.2	99.9
Redundancy	12.5	11.2	12.5
CC(1/2)	1.000	0.998	0.952

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