3R5W

Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824, with co-factor F420

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	2009-07-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	85.336, 89.419, 127.678
Unit cell angles	90.00, 96.29, 90.00

Refinement procedure

Resolution	42.169 - 1.786
R-factor	0.175
Rwork	0.173
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3R5R (preliminary model)
RMSD bond length	0.013
RMSD bond angle	1.568
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.786	3.880	1.786
Rmerge	0.073	0.040	0.722
Number of reflections	174250
<I/σ(I)>	22.9	45.667	1.6
Completeness [%]	97.5	97.1	96.3
Redundancy	3.1	2.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	3.6 M Na-formate, 10% glycerol with equimolar protein and F420, pH 8.5, vapor diffusion, sitting drop, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	3.6 M Na-formate, 10% glycerol with equimolar protein and F420, pH 8.5, vapor diffusion, sitting drop, temperature 277K