9L7T

Crystal structure of P450 BM3 F87A/V78S mutant complex with (-)-Ambroxide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	59.017, 144.707, 63.061
Unit cell angles	90.00, 97.67, 90.00

Refinement procedure

Resolution	29.240 - 1.980
R-factor	0.1763
Rwork	0.175
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.655
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.350	2.090
High resolution limit [Å]	1.980	1.980
Rmerge	0.057	0.449
Rmeas	0.068	0.541
Rpim	0.037	0.298
Total number of observations	208825	19396
Number of reflections	64273	6382
<I/σ(I)>	12	2.3
Completeness [%]	88.6
Redundancy	3.2	3
CC(1/2)	0.998	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, and 25% PEG 3350