7NM1

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-126

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	82.662, 112.876, 62.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.930 - 1.400
R-factor	0.1917
Rwork	0.191
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	autoPROC
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]	66.690	66.690	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.088	0.085	0.273
Rmeas	0.125	0.120	0.386
Rpim	0.088	0.085	0.273
Total number of observations		686	5547
Number of reflections	57928	413	2848
<I/σ(I)>	6.4	8.7	2.7
Completeness [%]	100.0	99.9	100
Redundancy	1.9	1.7	1.9
CC(1/2)	0.975	0.952	0.787

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