7BIY

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-175

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-04
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.499, 112.264, 62.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.540 - 1.800
R-factor	0.1902
Rwork	0.188
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qhl
RMSD bond length	0.006
RMSD bond angle	0.753
Data reduction software	DIALS
Data scaling software	Aimless (0.7.2)
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.540	45.540	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.073	0.025	0.212
Rmeas	0.080	0.028	0.239
Rpim	0.032	0.012	0.108
Number of reflections	27288	261	1606
<I/σ(I)>	13		3.7
Completeness [%]	100.0	99.4	99.3
Redundancy	5.9	5	4.6
CC(1/2)	0.998	0.999	0.967

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