7S3J

Crystal Structure of AspB P450 in complex with brevianamide F substrates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	I 1 2 1
Unit cell lengths	68.359, 100.619, 107.716
Unit cell angles	90.00, 92.76, 90.00

Refinement procedure

Resolution	39.760 - 1.940
R-factor	0.2293
Rwork	0.226
R-free	0.29170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xai
RMSD bond length	0.008
RMSD bond angle	1.082
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.760	1.980
High resolution limit [Å]	1.940	1.940
Number of reflections	53866	3577
<I/σ(I)>	11.6
Completeness [%]	99.7
Redundancy	5.9
CC(1/2)	0.986	0.347

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% PEG 3350 300 mM MgCl2 100 mM Bis-Tris, pH 6.5