8JOJ

Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate

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	119.603, 119.603, 117.304
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.764 - 2.819
Rwork	0.189
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.557
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	103.580	2.970
High resolution limit [Å]	2.819	2.820
Rmerge	0.165	1.341
Number of reflections	22365	3357
<I/σ(I)>	17.2
Completeness [%]	95.7
Redundancy	20.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	UPH2O,3.5M Sodium formate pH7.0