4IUY

Crystal structure of short-chain dehydrogenase/reductase (apo-form) from A. baumannii clinical strain WM99C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	106.219, 89.525, 120.905
Unit cell angles	90.00, 112.69, 90.00

Refinement procedure

Resolution	19.760 - 2.385
R-factor	0.1558
Rwork	0.155
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g81
RMSD bond length	0.008
RMSD bond angle	1.156
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CCP4
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall
Low resolution limit [Å]	19.760
High resolution limit [Å]	2.385
Rmerge	0.087
Number of reflections	81772
<I/σ(I)>	15.6
Completeness [%]	98.0
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.14 M ammonium sulfate, 0.1 M HEPES, pH 7.5, 18.65% v/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.16 M ammonium sulfate, 0.1 M HEPES, pH 7.5, 20% v/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K