7NQP

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound LvD1009

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	2020-05-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033200
Spacegroup name	C 2 2 21
Unit cell lengths	82.408, 112.028, 62.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.380 - 1.240
R-factor	0.1964
Rwork	0.195
R-free	0.21690
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]	66.380	66.380	1.270
High resolution limit [Å]	1.240	5.550	1.240
Rmerge	0.102	0.077	1.734
Rmeas	0.106	0.080	1.851
Rpim	0.030	0.022	0.630
Total number of observations	985833	12584	47794
Number of reflections	81921	1022	5898
<I/σ(I)>	11.1	30.9	1
Completeness [%]	99.8	99.5	97.8
Redundancy	12	12.3	8.1
CC(1/2)	0.998	0.997	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol