8GUE

Crystal Structure of narbomycin-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238

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	2022-09-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	59.465, 97.818, 141.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.770 - 1.900
R-factor	0.2025
Rwork	0.201
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bvj
RMSD bond length	0.005
RMSD bond angle	0.804
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Number of reflections	65500	6460
<I/σ(I)>	15.75
Completeness [%]	100.0
Redundancy	12.6
CC(1/2)	0.994	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Li2SO4, 0.1 M Bis-Tris, pH6.0, 18% PEG4000