8JU4

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	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 31 1 2
Unit cell lengths	118.890, 118.890, 118.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.705 - 2.300
Rwork	0.192
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.716
Data reduction software	HKL-2000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.705	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.107	1.584
Number of reflections	42707	3135
<I/σ(I)>	19.2
Completeness [%]	99.9
Redundancy	20.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289.15	0.2 M Lithium sulfate monohydrate, 0.1M BIS-TRIS ph 6.5, 25% w/v Polyethylene glycol 3,350