7BFW

14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-10
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	81.970, 112.536, 62.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.990 - 1.800
R-factor	0.1967
Rwork	0.194
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.750	41.750	1.830
High resolution limit [Å]	1.800	8.980	1.800
Rmerge	0.146	0.051	0.684
Rmeas	0.162	0.057	0.791
Rpim	0.069	0.026	0.387
Total number of observations	139423	1148	5383
Number of reflections	26941	261	1443
<I/σ(I)>	7.2	14	1.3
Completeness [%]	98.8	99	89.6
Redundancy	5.2	4.4	3.7
CC(1/2)	0.991	0.998	0.847

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