28IQ

structure of InhA from Mycobacterium tuberculosis in complex with 4-(4-hexyl-2-hydroxyphenoxy)benzaldehyde (compound 5a) - spacegroup P41212

This is a non-PDB format compatible entry.

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	2022-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	P 41 21 2
Unit cell lengths	90.200, 90.200, 289.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.105 - 1.513
R-factor	0.1651
Rwork	0.164
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless (0.7.15)
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.105	86.105	1.539
High resolution limit [Å]	1.513	4.107	1.513
Rmerge	0.075	0.041	0.971
Rmeas	0.077	0.042	1.007
Rpim	0.015	0.009	0.252
Number of reflections	180007	9986	6788
<I/σ(I)>	27.5	68.5	2.7
Completeness [%]	96.8	100	74
Redundancy	23.8	22.5	14.3
CC(1/2)	1.000	0.999	0.666

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+ 28 mM Compound 28 mM