8Z9S

Substrate-free structure of CYP105AW5 from deep-sea Streptomyces aculeolatus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 2
Unit cell lengths	75.840, 140.330, 48.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.590 - 1.690
R-factor	0.16843
Rwork	0.167
R-free	0.20142
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.842
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.590	1.730
High resolution limit [Å]	1.690	1.690
Number of reflections	58251	4220
<I/σ(I)>	16.9
Completeness [%]	99.8
Redundancy	12.8
CC(1/2)	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.06 M divalent cations (0.3 M magnesium chloride hexahydrate and 0.3 M calcium chloride dehydrate), 0.1 M Buffer system 2 (1 M sodium HEPES and MOPS, pH 7.5) and 50% (v/v) Precipitant Mix 1 [40% (v/v) PEG 500 MME and 20% (w/v) PEG 20000