7NM3

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-135

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 PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	82.540, 112.744, 62.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.900 - 1.400
R-factor	0.1787
Rwork	0.178
R-free	0.19820
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]	66.600	66.600	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.157	0.185	0.251
Rmeas	0.163	0.193	0.261
Rpim	0.045	0.055	0.072
Total number of observations		4840	36315
Number of reflections	57765	415	2832
<I/σ(I)>	13.4	16.6	8.6
Completeness [%]	100.0	99.9	100
Redundancy	12.9	11.7	12.8
CC(1/2)	0.989	0.972	0.977

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