9KT5

Synchrotron X-ray crystal structure of oxygen-bound F87A/F393H P450BM3 with decoy C7ProPhe (N-enanthyl-L-prolyl-L-phenylalanine) and substrate styrene at 2 MGy X-ray dose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	59.130, 129.340, 150.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.640 - 1.600
R-factor	0.1515
Rwork	0.149
R-free	0.20030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.820
Data reduction software	XDS (Jan 10, 2022 BUILT=20220220)
Data scaling software	XSCALE (Jan 10, 2022 BUILT=20220220)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.640	43.640	1.700
High resolution limit [Å]	1.600	4.800	1.600
Rmerge	0.303	0.153	2.883
Rmeas	0.311	0.158
Number of reflections	152182	6031	24982
<I/σ(I)>	8.85	25.89	1.13
Completeness [%]	100.0	99.8	100
Redundancy	19.5	20.2	18.2
CC(1/2)	0.987	0.984	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.4	277	50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 0.2 mM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene