1P44

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	120
Detector technology	IMAGE PLATE
Detector	MACSCIENCE
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	100.619, 83.219, 192.972
Unit cell angles	90.00, 94.95, 90.00

Refinement procedure

Resolution	30.000 - 2.700
Rwork	0.190
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.700
Rmerge	0.085 *
Number of reflections	38313
Completeness [%]	85.2
Redundancy	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	291	100 mM ADA, 150 mM ammonium acetate, 12% PEG 3350, pH 6.8, 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