4OOE

M. tuberculosis 1-deoxy-d-xylulose-5-phosphate reductoisomerase W203Y mutant bound to fosmidomycin and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	113
Detector technology	CCD
Collection date	2013-01-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.284
Spacegroup name	P 21 21 21
Unit cell lengths	112.270, 114.240, 133.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.827 - 1.826
R-factor	0.1703
Rwork	0.170
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a03
RMSD bond length	0.007
RMSD bond angle	1.153
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.712	1.930
High resolution limit [Å]	1.826	1.826
Rmerge	0.061	0.247
Number of reflections	145456
<I/σ(I)>	16	3.8
Completeness [%]	96.1	86.1
Redundancy	3.1	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	6% PEG4000, 50 mM MES, 20% MPD, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K