7BKH

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-153

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	2019-05-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	82.598, 112.440, 62.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.490 - 1.400
R-factor	0.1792
Rwork	0.178
R-free	0.19720
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]	34.490	34.490	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.185	0.092	0.511
Rmeas	0.193	0.097	0.531
Rpim	0.053	0.030	0.142
Total number of observations		3971	37378
Number of reflections	56675	366	2727
<I/σ(I)>	8.6	10.7	3.7
Completeness [%]	98.5	90.6	96.8
Redundancy	13.2	10.8	13.7
CC(1/2)	0.989	0.990	0.938

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