7NLA

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-119

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	82.722, 112.880, 62.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.910 - 1.400
R-factor	0.1817
Rwork	0.181
R-free	0.20200
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]	41.910	41.910	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.124	0.136	0.391
Rmeas	0.129	0.143	0.409
Rpim	0.036	0.042	0.119
Total number of observations		4805	33021
Number of reflections	57929	413	2842
<I/σ(I)>	14.3	21.3	5.7
Completeness [%]	100.0	99.4	100
Redundancy	12.8	11.6	11.6
CC(1/2)	0.992	0.986	0.956

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