9U53

Crystal structure of the CYP154C2 Q230A from Streptomyces avermitilis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	56.505, 79.353, 116.995
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 1.970
R-factor	0.18053
Rwork	0.178
R-free	0.23439
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.586
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.049
Number of reflections	37350	1767
<I/σ(I)>	28.7
Completeness [%]	97.8
Redundancy	12.3
CC(1/2)	1.000	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The reservoir solution contained a final concentration of 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].