7NSV

14-3-3 sigma with p65 (RelA) binding site pS45 and covalently bound PC2046

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)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	82.288, 112.163, 62.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.350 - 1.330
R-factor	0.2023
Rwork	0.202
R-free	0.21280
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]	66.350	66.350	1.360
High resolution limit [Å]	1.330	5.950	1.330
Rmerge	0.103	0.057	1.369
Rmeas	0.109	0.060	1.452
Rpim	0.036	0.019	0.479
Total number of observations	614027	7851	44441
Number of reflections	66729	842	4896
<I/σ(I)>	9.9	30.2	1.1
Completeness [%]	100.0	99.8	100
Redundancy	9.2	9.3	9.1
CC(1/2)	0.998	0.998	0.722

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