7SVT

Mycobacterium tuberculosis 3-hydroxyl-ACP dehydratase HadAB in complex with 1,3-diarylpyrazolyl-acylsulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-07-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	85.298, 107.197, 142.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.380 - 2.400
R-factor	0.2203
Rwork	0.217
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rlw
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.640	48.640	2.470
High resolution limit [Å]	2.400	9.900	2.400
Rmerge	0.198	0.041	1.962
Rmeas	0.217	0.046	2.146
Rpim	0.088	0.019	0.859
Total number of observations	299707	4308	26375
Number of reflections	51577	812	4422
<I/σ(I)>	7.5	23.8	1.2
Completeness [%]	99.9	97.7	100
Redundancy	5.8	5.3	6
CC(1/2)	0.994	0.998	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	289	0.1 M citric acid, pH 3.5, 25% PEG3350