6Y8D

14-3-3 Sigma in complex with phosphorylated caspase{pS164} peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.973
Spacegroup name	C 2 2 21
Unit cell lengths	82.575, 112.713, 62.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.410 - 1.510
R-factor	0.1757
Rwork	0.175
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lw1
RMSD bond length	0.006
RMSD bond angle	0.798
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (v5.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.410	1.540
High resolution limit [Å]	1.510	1.510
Number of reflections	45100	1757
<I/σ(I)>	64.3
Completeness [%]	97.6
Redundancy	11.4
CC(1/2)	1.000	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	28% PEG400, 5% glycerol, 0.2M CaCl, 0.1M HEPES pH 7.5, 2mM BME