7NMH

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-070

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	82.837, 112.262, 62.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.610 - 1.400
R-factor	0.1899
Rwork	0.189
R-free	0.20650
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]	45.610	45.610	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.155	0.115	0.912
Rmeas	0.161	0.120	0.954
Rpim	0.044	0.033	0.275
Total number of observations		5031	20044
Number of reflections	54248	408	1776
<I/σ(I)>	8.8	19.7	2.3
Completeness [%]	94.4	99.5	63.7
Redundancy	13	12.3	11.3
CC(1/2)	0.993	0.984	0.513

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