8YAZ

XFEL crystal structure of the oxidized form of F87A/F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-12-09
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9539
Spacegroup name	P 21 21 21
Unit cell lengths	58.900, 128.440, 149.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.980 - 1.850
R-factor	0.1876
Rwork	0.186
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.066
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.870
High resolution limit [Å]	1.850	1.850
Number of reflections	96618	4723
<I/σ(I)>	6.53	1.95
Completeness [%]	100.0
Redundancy	92.2	34.1
CC(1/2)	0.972	0.608

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, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene