8EVN

Sulfatase from Mycobacterium tuberculosis (Rv3406) in complex with N-oxalylglycine (NOG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	65.535, 128.336, 138.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.676 - 2.644
Rwork	0.250
R-free	0.29950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ffa
RMSD bond length	0.002
RMSD bond angle	0.641
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.676	2.770
High resolution limit [Å]	2.640	2.640
Rpim	0.030	0.381
Number of reflections	34771	4332
<I/σ(I)>	11.9	1.2
Completeness [%]	99.2	94.5
Redundancy	13.5	13.3
CC(1/2)	0.999	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	16% PEG2000, 100 mM Tris, pH 8.5, 2% MPD, 300 mM magnesium nitrate