9RHW

M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03272
Spacegroup name	P 2 21 21
Unit cell lengths	40.485, 82.535, 90.591
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.300 - 1.250
R-factor	0.1398
Rwork	0.139
R-free	0.15490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.410
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (Refmac5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.300	1.295
High resolution limit [Å]	1.250	1.250
Number of reflections	83281	7252
<I/σ(I)>	15.92
Completeness [%]	98.2
Redundancy	2
CC(1/2)	0.999	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	PEG 1000, PEG 3350, MPD, HEPES, MOPS, CHAPS, CHAPSO, Sodium glycocholate hydrate, Taurocholic acid sodium salt hydrate