7NJA

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1006

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-29
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.400, 112.101, 62.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.580 - 1.750
R-factor	0.2226
Rwork	0.220
R-free	0.26540
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]	25.580	25.580	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.231	0.066	0.737
Rmeas	0.254	0.074	0.871
Rpim	0.104	0.031	0.449
Total number of observations		1161	4241
Number of reflections	28879	241	1275
<I/σ(I)>	5.5	14.1	1.1
Completeness [%]	97.5	95	78.6
Redundancy	5.5	4.8	3.3
CC(1/2)	0.983	0.996	0.453

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