3RIH

Crystal structure of a putative short chain dehydrogenase or reductase from Mycobacterium abscessus

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	2011-03-24
Detector	ADSC QUANTUM 315r
Spacegroup name	P 43 21 2
Unit cell lengths	208.550, 208.550, 94.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.1555
Rwork	0.154
R-free	0.17810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pk0
RMSD bond length	0.014
RMSD bond angle	1.305
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		2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.119	0.030	0.543
Number of reflections	113051	1429	8232
<I/σ(I)>	16.32	43.87	4.04
Completeness [%]	99.9	99	99.9
Redundancy	10.6		8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MyabA.01365.a.A1 PS00935 at 68.8 mg/mL against JCSG+ B12: 0.2 M potassium citrate, 20% PEG 3350 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 219942b12, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K