9KGP

The structure of natural P450BM3-H derived from Bacillus megaterium for catalyzing the steroid DHEA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-05-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	58.914, 145.713, 63.233
Unit cell angles	90.00, 97.51, 90.00

Refinement procedure

Resolution	72.820 - 1.520
R-factor	0.225
Rwork	0.221
R-free	0.22700
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.558
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.820	1.560
High resolution limit [Å]	1.520	1.520
Number of reflections	156546	156546
<I/σ(I)>	11.2
Completeness [%]	97.0	97
Redundancy	4.6
CC(1/2)	0.996	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350