7NIF

14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-011

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-06
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.388, 112.052, 62.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.190 - 1.710
R-factor	0.2123
Rwork	0.211
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.190	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.210	0.779
Rmeas	0.231	0.919
Rpim	0.094	0.472
Number of reflections	29170	761
<I/σ(I)>	5.7	1.1
Completeness [%]	92.6	48.7
Redundancy	5.8	3.5
CC(1/2)	0.987	0.549

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