3QHA

Crystal structure of a Putative oxidoreductase from Mycobacterium avium 104

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	67.055, 76.829, 115.879
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.250
R-factor	0.2013
Rwork	0.200
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vpd
RMSD bond length	0.005
RMSD bond angle	0.916
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.320
High resolution limit [Å]	2.250	5.150	2.250
Rmerge	0.105	0.033	0.649
Number of reflections	29158
<I/σ(I)>	7.3
Completeness [%]	100.0	100	100
Redundancy	7.2	6.8	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	MyavA.01379.a.A1 22.39 mg/ml, 20% PEG 6000, 0.1 M Hepes pH 7.0, 0.2M CaCl2, cryo-protectant 25% Ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K