6G5Z

Choline sulfatase from Ensifer (Sinorhizobium) meliloti

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	2014-03-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97780
Spacegroup name	C 1 2 1
Unit cell lengths	128.197, 206.452, 116.673
Unit cell angles	90.00, 110.28, 90.00

Refinement procedure

Resolution	19.976 - 1.980
R-factor	0.1721
Rwork	0.171
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vqr 2w8s 3ed4 3b5q
RMSD bond length	0.005
RMSD bond angle	0.809
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	109.440	109.440	2.010
High resolution limit [Å]	1.980	10.840	1.980
Rmerge	0.086	0.042	0.800
Number of reflections	197246	1234	9738
<I/σ(I)>	12.9
Completeness [%]	100.0	99.6	100
Redundancy	8.5	8.7	8
CC(1/2)	0.999	0.999	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	1.0 M Lithium Sulfate, 0.1M Hepes