4IGF

Crystal structure of Plasmodium falciparum FabI complexed with NAD and inhibitor 3-(4-Chloro-2-hydroxyphenoxy)-7-hydroxy-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	131.556, 131.556, 82.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.976 - 2.300
R-factor	0.1557
Rwork	0.153
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nhg
RMSD bond length	0.010
RMSD bond angle	1.388
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	2.360
High resolution limit [Å]	2.300	2.300
Number of reflections	32749
<I/σ(I)>	22.48	3.27
Completeness [%]	99.9	99.9
Redundancy	14.73	14.91

Crystallization Conditions

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