3R5L

Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	67.167, 71.045, 50.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.523 - 1.550
R-factor	0.1815
Rwork	0.180
R-free	0.21130
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.734
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.098	0.058	0.626
Number of reflections	17466
<I/σ(I)>	27.5	48.64	2.5
Completeness [%]	97.7	95.2	99.5
Redundancy	3.9	3.8	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	30% PEG 6000, 1M LiCl, 0.1 M MES, pH 6.0, vapor diffusion, sitting drop, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP	6	277	30% PEG 6000, 0.1 M MES, pH 6.0, vapor diffusion, sitting drop, temperature 277K