3SC4

Crystal structure of a Short chain dehydrogenase (A0QTM2 homolog) Mycobacterium thermoresistibile

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	2011-05-21
Detector	ADSC QUANTUM 315
Spacegroup name	P 65
Unit cell lengths	111.490, 111.490, 124.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.280 - 2.500
R-factor	0.181
Rwork	0.178
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kvo
RMSD bond length	0.014
RMSD bond angle	1.460
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.280		2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.101	0.026	0.564
Number of reflections	30423	349	2240
<I/σ(I)>	21.89	60.5	4.4
Completeness [%]	99.8	98.6	100
Redundancy	9.3		9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Internal tracking number 220646H3. Focus screen based on JCSG E2. 2 M ammonium sulfate, 0.1 M cacodylate, pH 6.54, 200 mM sodium chloride. MythA.01365.a.A1 PW28688 at 27.8 mg/mL, VAPOR DIFFUSION, SITTING DROP, temperature 290K