6VZA

Crystal structure of cytochrome P450 NasF5053 Q65I-A86G mutant variant from Streptomyces sp. NRRL F-5053 in the cyclo-L-Trp-L-Pro-bound state

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	2019-08-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 2 21 21
Unit cell lengths	42.228, 91.310, 93.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.230 - 1.470
R-factor	0.1558
Rwork	0.154
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vxv
RMSD bond length	0.010
RMSD bond angle	1.210
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]	45.650	1.490
High resolution limit [Å]	1.470	1.470
Rmerge	0.080	1.061
Rmeas	0.087	1.148
Rpim	0.033	0.434
Number of reflections	61898	2874
<I/σ(I)>	14.2
Completeness [%]	98.7
Redundancy	6.8
CC(1/2)	0.999	0.679

Crystallization Conditions

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