7XBO

Crystal Structure of 10-dml-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	60.119, 108.480, 153.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.700 - 2.200
R-factor	0.1805
Rwork	0.179
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bvj
RMSD bond length	0.003
RMSD bond angle	0.604
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	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	50823	4739
<I/σ(I)>	14.5
Completeness [%]	98.9
Redundancy	11.8
CC(1/2)	0.995	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.2M (NH4)2SO4, 0.1M Bis-TRIS, pH 5.8, 19% PEG3350