6VXV

Crystal structure of cyclo-L-Trp-L-Pro-bound 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	2019-08-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 2 21 21
Unit cell lengths	42.314, 91.836, 93.604
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.800 - 1.600
R-factor	0.1712
Rwork	0.170
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3abb
RMSD bond length	0.005
RMSD bond angle	0.931
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.085	1.177
Rmeas	0.092	1.271
Rpim	0.036	0.476
Number of reflections	48951	2415
<I/σ(I)>	11.8	1.7
Completeness [%]	99.9	99.7
Redundancy	6.7	6.9
CC(1/2)	0.990	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M calcium chloride, 20% w/v PEG3350