8BRH

Co-crystal structure of She4 with Myo4 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1512
Spacegroup name	P 31 2 1
Unit cell lengths	128.480, 128.480, 77.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.470 - 2.400
R-factor	0.2137
Rwork	0.212
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8brg
RMSD bond length	0.007
RMSD bond angle	0.928
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.470	2.540
High resolution limit [Å]	2.400	2.400
Rmerge	0.141
Rmeas	0.150
Number of reflections	29225	4655
<I/σ(I)>	10.05
Completeness [%]	99.9	99.8
Redundancy	8.1
CC(1/2)		0.465

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	100mM bicine/Trizma base pH 8.5 10% P20K, 20% PEG MME 550 20mM carboxylic acid