9UXZ

Crystal structure of the P450BM3 triple mutant F87A/L215W/H408W from Priestia megaterium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	58.703, 128.222, 150.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.670 - 1.700
R-factor	0.1855
Rwork	0.185
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.753
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	150.050	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.120	1.260
Rmeas	0.131	1.390
Rpim	0.052	0.575
Total number of observations	801072	51078
Number of reflections	124547	9072
<I/σ(I)>	7.4	1.6
Completeness [%]	99.5
Redundancy	6.4	5.6
CC(1/2)	0.990	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M Tris ph 8.5, 0.38 M MgCl2, 12-18% PEG3350