7NJ8

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1007

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	82.394, 112.244, 62.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.070 - 1.800
R-factor	0.1723
Rwork	0.171
R-free	0.20030
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]	34.070	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.069	0.292
Rmeas	0.075	0.324
Rpim	0.041	0.185
Number of reflections	26776	1261
<I/σ(I)>	17.7	4.8
Completeness [%]	98.4
Redundancy	6.2
CC(1/2)	0.999	0.952

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