28IR

structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzaldehyde (compound 5c)

This is a non-PDB format compatible entry.

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	2022-11-26
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8856
Spacegroup name	C 1 2 1
Unit cell lengths	126.122, 91.828, 103.203
Unit cell angles	90.00, 105.20, 90.00

Refinement procedure

Resolution	73.305 - 1.690
R-factor	0.1765
Rwork	0.176
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eny
RMSD bond length	0.009
RMSD bond angle	0.920
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.305	73.305	1.838
High resolution limit [Å]	1.690	5.060	1.690
Rmerge	0.083	0.040	0.956
Rmeas	0.091	0.090	1.026
Rpim	0.034	0.034	0.373
Number of reflections	97054	4853	4853
<I/σ(I)>	10.8	33.2	1.4
Completeness [%]	76.5	100	17.2
Redundancy	7.1	7.2	7.5
CC(1/2)	0.999	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	PEG 4000 14 % (w/v) ADA buffer 0.1 M Ammonium Acetate 0.1 M DMSO 5 % (v/v) NAD+ 1.4 mM Compound 2.5 mM