7XBN

Crystal Structure of YC-17-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 BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	59.823, 108.903, 152.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.230 - 2.000
R-factor	0.1756
Rwork	0.174
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bvj
RMSD bond length	0.006
RMSD bond angle	0.678
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	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	67865	6600
<I/σ(I)>	26.8
Completeness [%]	99.7
Redundancy	12.6
CC(1/2)	0.998	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.2M Li2SO4, 0.1M Bis-TRIS, pH 6.0, 18% PEG4000