7NVI

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-186

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	82.233, 112.401, 62.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.470 - 1.200
R-factor	0.1826
Rwork	0.182
R-free	0.19510
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]	66.370	66.370	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.040	0.040	0.476
Rmeas	0.042	0.043	0.495
Rpim	0.012	0.014	0.136
Total number of observations		7136	55909
Number of reflections	89941	626	4344
<I/σ(I)>	28.2	88.9	3.9
Completeness [%]	99.6	98.8	98.8
Redundancy	12.8	11.4	12.9
CC(1/2)	0.997	0.955	0.905

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