4C3Y

Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 1,4-androstadiene-3,17- dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-19
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	107.747, 132.142, 363.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.420 - 2.300
R-factor	0.21236
Rwork	0.210
R-free	0.24882
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.012
RMSD bond angle	1.415
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.420	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.130	0.720
Number of reflections	229728
<I/σ(I)>	7.2	1.9
Completeness [%]	99.5	96.7
Redundancy	4.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	2% (V/V) PEG (POLYETHYLENE GLYCOL) 400, 0.1 M HEPES (4-(2-HYDROXYETHYL)-1-PIPERAZINEETHANESULFONIC ACID) BUFFER PH 7.5, 2.0 M AMMONIUM SULFATE. SITTING DROP. TEMPERATURE 293 K. THE PROTEIN SOLUTION SAMPLE WAS INCUBATED WITH 1,4-ANDROSTADIENE-3,17-DIONE POWDER ON ICE FOR 3 H PRIOR TO THE CRYSTALLIZATION EXPERIMENT.