9OP0

Mycobacterium tuberculosis adenylosuccinate lyase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	107.560, 131.259, 65.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.540 - 1.780
R-factor	0.1606
Rwork	0.160
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.897
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	46.500	1.845
High resolution limit [Å]	1.780	4.830	1.780
Rmerge	0.130	0.046	0.930
Rmeas	0.150	0.051	1.000
Rpim	0.057	0.020	0.700
Number of reflections	89778	4829	8644
<I/σ(I)>	4.3
Completeness [%]	99.5	99.8	97
Redundancy	6.4	6.4	5.9
CC(1/2)	0.997	0.999	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	32 to 35 percent Tacsimate, 3 to 4 percent MPD