7BDY

14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-19
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.305, 111.924, 62.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.153 - 1.801
R-factor	0.1668
Rwork	0.165
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
RMSD bond length	0.007
RMSD bond angle	0.866
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.153	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.050	0.149
Rmeas	0.054	0.165
Rpim	0.021	0.069
Number of reflections	26632	1829
<I/σ(I)>	24.3	8.9
Completeness [%]	98.4	93.6
Redundancy	6.2	5.3
CC(1/2)	0.999	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol