7O3A

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-046

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.7749
Spacegroup name	C 2 2 21
Unit cell lengths	82.647, 112.165, 62.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.490 - 1.200
R-factor	0.185
Rwork	0.184
R-free	0.20210
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]	45.600	45.600	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.040	0.029	0.769
Rmeas	0.046	0.034	0.893
Rpim	0.023	0.018	0.445
Total number of observations		1942	16840
Number of reflections	90514	588	4422
<I/σ(I)>	9.1	23.2	1.2
Completeness [%]	99.7	93.1	99.5
Redundancy	4	3.3	3.8
CC(1/2)	0.999	0.997	0.662

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