4OOF

M. tuberculosis 1-deoxy-d-xylulose-5-phosphate reductoisomerase W203F mutant bound to fosmidomycin and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	113
Detector technology	CCD
Collection date	2012-08-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.127
Spacegroup name	P 43 21 2
Unit cell lengths	107.912, 107.912, 136.438
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.782 - 2.300
R-factor	0.162
Rwork	0.159
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a03
RMSD bond length	0.007
RMSD bond angle	1.136
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.639	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.092	0.488
Number of reflections	36447
<I/σ(I)>	9.9	1.7
Completeness [%]	99.9	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	30% PEG8000, 50 mM MES, 200 mM ammonium acetate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K