7NRK

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1002F1

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	82.252, 111.957, 62.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.980 - 1.750
R-factor	0.1845
Rwork	0.183
R-free	0.21570
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]	33.980	33.980	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.099	0.030	0.468
Rmeas	0.109	0.034	0.548
Rpim	0.043	0.015	0.279
Total number of observations		1246	4623
Number of reflections	28225	249	1321
<I/σ(I)>	13.2	30.6	2.3
Completeness [%]	96.0	98.4	82.3
Redundancy	6.1	5	3.5
CC(1/2)	0.997	0.999	0.838

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