8OTN

structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-01
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	70.156, 91.184, 164.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.500 - 1.962
R-factor	0.1964
Rwork	0.194
R-free	0.23300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
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]	82.109	82.109	2.098
High resolution limit [Å]	1.962	6.063	1.962
Rmerge	0.137	0.047	1.022
Rmeas	0.154	0.053	1.194
Rpim	0.070	0.025	0.604
Total number of observations	256508	12190	9995
Number of reflections	55487	2773	2774
<I/σ(I)>	8.55	20.93	1.83
Completeness [%]	89.1	99	47.5
Completeness (spherical) [%]	72.9	99.0	20.3
Completeness (ellipsoidal) [%]	89.1	99.0	47.5
Redundancy	4.62	4.4	3.6
CC(1/2)	0.995	0.998	0.468
Anomalous completeness (spherical)	70.3	96.9	18.7
Anomalous completeness	86.2	96.9	43.3
Anomalous redundancy	2.5	2.5	1.9
CC(ano)	-0.117	-0.294	0.028
|DANO|/σ(DANO)	0.8	0.6	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.962 Å	1.000, 1.000, 1.000
1.979 Å	0.000, 0.000, 0.000
2.430 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	14 % PEG 4000 100 mM ADA 100 mM ammonium acetate 5 % DMSO pH 6.8