3UCX

The structure of a Short chain dehydrogenase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-12
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 62 2 2
Unit cell lengths	105.430, 105.430, 94.970
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.091 - 1.850
R-factor	0.1729
Rwork	0.172
R-free	0.18790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pgx
RMSD bond length	0.010
RMSD bond angle	1.301
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.091	46.091	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.072		0.477
Number of reflections	26756
<I/σ(I)>	32.84		3.64
Completeness [%]	98.5	97.2	90.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	51.1 mg/mL MysmA.00762.a.A1 PS00612, 40% PEG300, 0.1 M cacodylate, pH 6.5, 200 mM calcium acetate, cryo-protectant: 25% ethylene glycol , VAPOR DIFFUSION, SITTING DROP, temperature 289K