7BGW

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1011

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	82.455, 111.794, 62.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.424 - 1.900
R-factor	0.1739
Rwork	0.172
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aog
RMSD bond length	0.006
RMSD bond angle	0.761
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.424	34.420	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.094	0.020	0.362
Rmeas	0.102	0.022	0.394
Rpim	0.039	0.009	0.154
Total number of observations		1261	8474
Number of reflections	22305	248	1370
<I/σ(I)>	13.3	21.6	7.2
Completeness [%]	96.4	98.6	92.5
Redundancy	6.5	5.1	6.2
CC(1/2)	0.997	1.000	0.876

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