6W0S

Crystal structure of substrate free cytochrome P450 NasF5053 from Streptomyces sp. NRRL F-5053

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	42.208, 91.325, 98.275
Unit cell angles	90.00, 96.41, 90.00

Refinement procedure

Resolution	43.060 - 1.700
R-factor	0.1874
Rwork	0.186
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wp2
RMSD bond length	0.016
RMSD bond angle	1.406
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.660	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.108	0.853
Rmeas	0.117	0.942
Rpim	0.045	0.392
Number of reflections	81192	4234
<I/σ(I)>	9	2
Completeness [%]	99.8
Redundancy	6.5
CC(1/2)	0.997	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M calcium chloride, 20% w/v PEG3350