1P45

Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	120
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	I 21 21 21
Unit cell lengths	94.822, 104.120, 189.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.2283
Rwork	0.225
R-free	0.28200 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.031
RMSD bond angle	2.940
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.600
Rmerge	0.080 *
Number of reflections	27704
Completeness [%]	95.1 *
Redundancy	4.5 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8 *	291	100 mM Tris, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG3350	12 (%)
3	1	reservoir	ammonium acetate	150 (mM)
4	1	reservoir	[(carbamoylmethyl)imino]diacetic acid	100 (mM)	pH6.8