3QLJ

Crystal structure of a short chain dehydrogenase from Mycobacterium avium

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	2011-01-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	81.520, 129.900, 91.860
Unit cell angles	90.00, 109.86, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.16164
Rwork	0.160
R-free	0.19405
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zbq
RMSD bond length	0.014
RMSD bond angle	1.365
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.052	0.024	0.435
Number of reflections	165849
<I/σ(I)>	18.1	46.7	3.35
Completeness [%]	99.8	97.7	99.8
Redundancy	4.6		4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	MymaA.01582.a.A1 PS00686 at 57.1 mg/mL against JCSG+ screen condition C11, 0.1 M NaOAc pH 4.6, 2 M ammonium sulfate with 25% ethylene glycol as cryo-protectant, crystal tracking ID 217306c11, VAPOR DIFFUSION, SITTING DROP, temperature 289K