3QIV

Crystal structure of a putative short-chain dehydrogenase or 3-oxoacyl-[acyl-carrier-protein] reductase from Mycobacterium paratuberculosis ATCC BAA-968 / K-10

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	2010-11-13
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 2 21
Unit cell lengths	59.440, 90.070, 92.255
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.470 - 2.250
R-factor	0.2173
Rwork	0.215
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gvc
RMSD bond length	0.006
RMSD bond angle	0.877
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	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.055	0.020	0.352
Number of reflections	24019
<I/σ(I)>	14
Completeness [%]	99.1	95.7	99.7
Redundancy	4.7	4.5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	16.94 mg/ml MypaA.00414.c.A1, 300 mM magnessium formate, 0.1 M Bis-Tris, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K