4D0S

Mtb InhA complex with Pyradizinone compound 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-04
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 1 21 1
Unit cell lengths	64.916, 111.421, 67.663
Unit cell angles	90.00, 98.46, 90.00

Refinement procedure

Resolution	55.710 - 1.640
R-factor	0.1707
Rwork	0.170
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b35
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.700	1.830
High resolution limit [Å]	1.640	1.640
Rmerge	0.070	0.320
Number of reflections	362563
<I/σ(I)>	13	3.2
Completeness [%]	95.6	97.4
Redundancy	3.2	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1