9RF2

M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF5

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	2022-11-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033230
Spacegroup name	P 2 21 21
Unit cell lengths	40.411, 82.784, 90.704
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.390 - 1.600
R-factor	0.1902
Rwork	0.190
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.858
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.390	1.657
High resolution limit [Å]	1.600	1.600
Number of reflections	40806	3911
<I/σ(I)>	17.54
Completeness [%]	99.5
Redundancy	2
CC(1/2)	1.000	0.773

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