3S55

Crystal structure of a putative short-chain dehydrogenase/reductase from Mycobacterium abscessus bound to NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-24
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	69.360, 84.970, 100.890
Unit cell angles	81.77, 76.78, 74.23

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1917
Rwork	0.189
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oec
RMSD bond length	0.014
RMSD bond angle	1.484
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		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.104	0.038	0.249
Number of reflections	119101	1382	8210
<I/σ(I)>	11.14	28.77	5.59
Completeness [%]	94.9	98.1	89.3
Redundancy	3.9		3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	MyabA.01326.f.A1 PW30378 at 27.3 mg/mL against JCSG+ screen condition D10, 0.2 M Ca(OAc)2, 0.1 M Na cacodylate pH 6.5, 40% PEG 300, direct cryo, crsytal tracking ID 219629d10, VAPOR DIFFUSION, SITTING DROP, temperature 289K