8OTM

structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 1 21 1
Unit cell lengths	90.588, 92.784, 90.751
Unit cell angles	90.00, 119.20, 90.00

Refinement procedure

Resolution	79.070 - 1.600
R-factor	0.1596
Rwork	0.159
R-free	0.17750
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.950
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Phasing software	BUSTER (2.10.4 (8-JUN-2022))
Refinement software	BUSTER (2.10.4 (8-JUN-2022))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.072	79.072	1.652
High resolution limit [Å]	1.600	4.499	1.600
Rmerge	0.072	0.028	0.647
Rmeas	0.080	0.031	0.729
Rpim	0.033	0.013	0.330
Total number of observations	892498	44235	36991
Number of reflections	157530	7876	7876
<I/σ(I)>	13.45	41.71	2.05
Completeness [%]	96.8	99.5	83.3
Completeness (spherical) [%]	91.3	99.5	50.2
Completeness (ellipsoidal) [%]	96.8	99.5	83.3
Redundancy	5.67	5.62	4.7
CC(1/2)	0.999	0.999	0.716
Anomalous completeness (spherical)	90.9	99.0	49.8
Anomalous completeness	96.2	99.0	82.3
Anomalous redundancy	2.9	2.9	2.4
CC(ano)	-0.183	-0.273	-0.029
|DANO|/σ(DANO)	0.7	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.740 Å	0.998, 0.998, 0.998
1.561 Å	0.000, 0.000, 0.000
1.569 Å	0.068, 0.068, 0.068
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	285	14 % PEG 4000 100 mM ADA 100 mM acetate ammonium, pH 6.8, 5 % DMSO