7BGQ

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1019

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-21
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	82.300, 111.928, 62.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.980 - 1.750
R-factor	0.1732
Rwork	0.171
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
RMSD bond length	0.006
RMSD bond angle	0.790
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.360	34.360	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.070	0.025	0.278
Rmeas	0.076	0.028	0.323
Rpim	0.030	0.012	0.161
Total number of observations		1264	4605
Number of reflections	29095	250	1337
<I/σ(I)>	15.6	28.8	4
Completeness [%]	98.8	98.6	82.8
Redundancy	5.9	5.1	3.4
CC(1/2)	0.999	1.000	0.936

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