9L7U

Crystal structure of P450 BM3 F87A/V78S/L75N 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	2024-12-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97861
Spacegroup name	P 1 21 1
Unit cell lengths	57.175, 158.219, 58.723
Unit cell angles	90.00, 93.63, 90.00

Refinement procedure

Resolution	79.110 - 2.700
R-factor	0.2329
Rwork	0.228
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.712
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]	79.110	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.329	0.786
Rmeas	0.361	0.884
Rpim	0.146	0.399
Total number of observations	167251	19371
Number of reflections	28387	4124
<I/σ(I)>	6.2	2.2
Completeness [%]	99.2
Redundancy	5.9	4.7
CC(1/2)	0.956	0.625

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