4IGE

Crystal structure of Plasmodium falciparum FabI complexed with NAD and inhibitor 7-(4-Chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	131.487, 131.487, 82.858
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.743 - 2.150
R-factor	0.1639
Rwork	0.162
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nhg
RMSD bond length	0.010
RMSD bond angle	1.315
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.000	2.210
High resolution limit [Å]	2.150	2.150
Number of reflections	39967
<I/σ(I)>	9.8	2.8
Completeness [%]	99.8	99.8
Redundancy	7.35	7.36

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	0.1M MES, 2.35M ammonium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K