6Y8B

14-3-3 Sigma in complex with phosphorylated caspase{pS139} 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	82.797, 112.964, 62.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.050 - 1.540
R-factor	0.1812
Rwork	0.180
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lw1
RMSD bond length	0.005
RMSD bond angle	0.762
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]	30.050	1.570
High resolution limit [Å]	1.540	1.540
Number of reflections	42300	1084
<I/σ(I)>	14.3
Completeness [%]	97.6
Redundancy	10.3
CC(1/2)	0.996	0.660

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