7XBM

Crystal Structure of 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	60.040, 108.331, 153.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.510 - 2.400
R-factor	0.1863
Rwork	0.184
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bvj
RMSD bond length	0.002
RMSD bond angle	0.533
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.500
High resolution limit [Å]	2.400	2.400
Number of reflections	39557	3737
<I/σ(I)>	24.5
Completeness [%]	99.5
Redundancy	12.4
CC(1/2)	1.000	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2M Li2SO4, 0.1M sodium cacodylate, pH6.1, 16% PEG8000