7NIG

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1008

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-29
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.089, 111.584, 62.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.680 - 1.900
R-factor	0.167
Rwork	0.165
R-free	0.20530
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]	41.680	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.082	0.286
Rmeas	0.089	0.315
Rpim	0.035	0.131
Number of reflections	22988	1103
<I/σ(I)>	16.5	5.9
Completeness [%]	99.9	97.5
Redundancy	6.3	5.7
CC(1/2)	0.998	0.956

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