3TZQ

Crystal structure of a short-chain type dehydrogenase/reductase from Mycobacterium marinum

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
Collection date	2011-04-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 1 21 1
Unit cell lengths	69.670, 122.070, 125.290
Unit cell angles	90.00, 101.03, 90.00

Refinement procedure

Resolution	19.920 - 2.500
R-factor	0.183
Rwork	0.180
R-free	0.24400
Structure solution method	MR
Starting model (for MR)	3gvc
RMSD bond length	0.010
RMSD bond angle	1.363
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.920	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.119	0.389
Number of reflections	69690
<I/σ(I)>	8.96	2.4
Completeness [%]	97.9	92.9
Redundancy	2.632	2.238

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Internal tracking number 218453, JCSG screen D06: 0.1 M Tris, pH 8.5, 200 mM magnesium chloride, 20% w/v PEG8000, MYMAA.00472.C.A1 PS00808 26.49 mg/mL, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K