6GZF

Xi Class GST from Natrialba magadii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873
Spacegroup name	P 1 21 1
Unit cell lengths	58.210, 62.330, 107.710
Unit cell angles	90.00, 95.64, 90.00

Refinement procedure

Resolution	53.594 - 2.614
R-factor	0.2163
Rwork	0.214
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m1g
RMSD bond length	0.003
RMSD bond angle	0.696
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	107.188	107.188	2.659
High resolution limit [Å]	2.614	7.095	2.614
Rmerge	0.290	0.087	1.024
Rmeas	0.314	0.095	1.105
Rpim	0.120	0.036	0.411
Number of reflections	23524	1231	1197
<I/σ(I)>	5.9
Completeness [%]	100.0	99.8	99.7
Redundancy	6.8	6.6	7.1
CC(1/2)	0.981	0.993	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	PEG 3350 25%, Tris-HCl pH 8.5, 0.2M Lithium sulphate