7BJB

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-044

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-19
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.535, 112.245, 62.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.440 - 1.800
R-factor	0.1765
Rwork	0.175
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.004
RMSD bond angle	0.671
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.440	34.440	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.048	0.017	0.179
Rmeas	0.052	0.018	0.201
Rpim	0.021	0.008	0.088
Total number of observations		1294	7817
Number of reflections	27297	259	1607
<I/σ(I)>	25.9	74.2	5.8
Completeness [%]	99.9	98.7	99.3
Redundancy	6.1	5	4.9
CC(1/2)	0.999	1.000	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