3R5R

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	C 1 2 1
Unit cell lengths	146.947, 91.715, 86.499
Unit cell angles	90.00, 119.53, 90.00

Refinement procedure

Resolution	46.674 - 2.101
R-factor	0.2285
Rwork	0.227
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3R5P (preliminary model)
RMSD bond length	0.006
RMSD bond angle	1.039
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.112	0.044	0.473
Number of reflections	56945
<I/σ(I)>	10.7	28.324	1.892
Completeness [%]	97.9	98.2	98.1
Redundancy	2.4	2.3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M HEPES, 1.4 M tri-Na-citrate with equimolar protein and F420, pH 7.5, vapor diffusion, sitting drop, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M HEPES, 1.4 M tri-Na-citrate with equimolar protein and F420, pH 7.5, vapor diffusion, sitting drop, temperature 277K