7NJ6

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1005

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-30
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.334, 111.915, 62.594
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.160 - 1.590
R-factor	0.1828
Rwork	0.181
R-free	0.20690
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]	33.160	1.610
High resolution limit [Å]	1.590	1.590
Rmerge	0.082	0.222
Rmeas	0.089	0.314
Rpim	0.036	0.222
Number of reflections	32592	99
<I/σ(I)>	14.1
Completeness [%]	82.3
Redundancy	5.6
CC(1/2)	0.998	0.927

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