7NYG

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-127

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	82.569, 112.148, 62.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.460 - 1.400
R-factor	0.1846
Rwork	0.184
R-free	0.20350
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]	66.490	66.490	1.420
High resolution limit [Å]	1.400	7.540	1.400
Rmerge	0.077	0.071	0.281
Rmeas	0.108	0.100	0.397
Rpim	0.077	0.071	0.281
Total number of observations		711	5657
Number of reflections	57403	427	2905
<I/σ(I)>	6.9	10	2.6
Completeness [%]	100.0	99.9	100
Redundancy	1.9	1.7	1.9
CC(1/2)	0.982	0.968	0.793

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