3R5P

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 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 32 2 1
Unit cell lengths	96.176, 96.176, 33.704
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.645 - 1.850
R-factor	0.1727
Rwork	0.171
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3R5L (preliminary model used for MR)
RMSD bond length	0.018
RMSD bond angle	1.747
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	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.113	0.043	0.572
Number of reflections	15215
<I/σ(I)>	12.4	40.792	1.214
Completeness [%]	97.9	100	81.6
Redundancy	5.1	5.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	277	1.6M (NH4)2SO4, 0.1M Citric acid, pH 4.0, vapor diffusion, sitting drop, temperature 277K