3SVT

Structure of a short-chain type dehydrogenase/reductase from Mycobacterium ulcerans

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	2011-05-28
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97
Spacegroup name	P 21 21 2
Unit cell lengths	61.185, 64.542, 118.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.620 - 2.000
R-factor	0.1831
Rwork	0.181
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fmc
RMSD bond length	0.013
RMSD bond angle	1.333
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]	42.620	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.086	0.033	0.406
Number of reflections	32329
<I/σ(I)>	9.5
Completeness [%]	98.8	99.6	99.8
Redundancy	4.4	4.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	40% PEG300, 0.1 M cacodylate, pH 6.5, 200 mM calcium acetate, VAPOR DIFFUSION, SITTING DROP, temperature 289K