6ZA6

M. tuberculosis salicylate synthase MbtI in complex with Ba2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98012
Spacegroup name	P 1 21 1
Unit cell lengths	88.040, 116.900, 94.090
Unit cell angles	90.00, 91.60, 90.00

Refinement procedure

Resolution	43.630 - 1.804
R-factor	0.197
Rwork	0.196
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rv7
RMSD bond length	0.008
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.630	1.850
High resolution limit [Å]	1.800	1.800
Rpim	0.030	0.595
Number of reflections	173404	11664
<I/σ(I)>	14.6
Completeness [%]	99.2
Redundancy	6.8
CC(1/2)	0.999	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.04 M KH2PO4, 16% PEG 8000, 16% glycerol.