3R1I

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	84.520, 127.910, 105.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.240 - 1.950
R-factor	0.1655
Rwork	0.164
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ctm
RMSD bond length	0.014
RMSD bond angle	1.303
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		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.060	0.024	0.430
Number of reflections	41849	529	3065
<I/σ(I)>	19.5	58.49	3.14
Completeness [%]	99.4	97.8	99.4
Redundancy	5.4		3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	MymaA.01365.b.A1 PS00949 at 55 mg/mL against JCSF+ screen condition D6, 0.2 M MgCl2, 0.1 M Tris pH 8.5, 20% PEG 8000 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 220110d6, VAPOR DIFFUSION, SITTING DROP, temperature 289K