8BRG

Crystal structure of She4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	110
Detector technology	PIXEL
Collection date	2013-11-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976261
Spacegroup name	P 31 2 1
Unit cell lengths	129.510, 129.510, 77.190
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.830 - 2.400
R-factor	0.2089
Rwork	0.206
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mzu
RMSD bond length	0.009
RMSD bond angle	1.021
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]	19.830	2.486
High resolution limit [Å]	2.400	2.400
Number of reflections	29424	2908
<I/σ(I)>	19.71
Completeness [%]	99.7	99.97
Redundancy	19.7
CC(1/2)	1.000	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M MOPS/Hepes pH 7.5, 10% PEG 8000,20% Ethylene glycol, 0.03 mM CaCl2 and 0.03 mM MgCl2