9JVF

Structure of P450BytO in complex with pentapeptide MRYYH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-06
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.542
Spacegroup name	P 1 21 1
Unit cell lengths	43.900, 95.550, 45.258
Unit cell angles	90.00, 105.07, 90.00

Refinement procedure

Resolution	21.880 - 1.900
R-factor	0.1999
Rwork	0.199
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.033
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.880	1.968
High resolution limit [Å]	1.900	1.900
Number of reflections	28056	2802
<I/σ(I)>	30.54
Completeness [%]	98.8
Redundancy	4.1
CC(1/2)	0.996	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.09 M MES pH 6.5, 10.8% PEG 20000, 0.01 M TCEP hydrochloride