7NM9

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-110

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	82.586, 112.381, 62.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.810 - 1.700
R-factor	0.2553
Rwork	0.254
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
Data reduction software	autoPROC
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]	66.550	66.550	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.071	0.034	0.390
Rmeas	0.100	0.048	0.551
Rpim	0.071	0.034	0.390
Total number of observations		420	2083
Number of reflections	29654	259	1059
<I/σ(I)>	6.3	14.5	1.4
Completeness [%]	92.0	99.5	63.5
Redundancy	1.9	1.6	2
CC(1/2)	0.991	0.994	0.672

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