7NJB

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-132

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	82.433, 112.139, 62.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.740 - 1.400
R-factor	0.1735
Rwork	0.173
R-free	0.18650
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]	66.420	66.420	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.132	0.152	0.292
Rmeas	0.137	0.159	0.305
Rpim	0.038	0.046	0.085
Total number of observations		4727	35344
Number of reflections	57285	410	2799
<I/σ(I)>	14.3	19.2	7.6
Completeness [%]	100.0	99.9	99.9
Redundancy	12.7	11.5	12.6
CC(1/2)	0.991	0.982	0.972

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