9L7S

Crystal structure of P450 BM3 F87A/V78S mutant

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	2022-04-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	106.074, 167.999, 228.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.520 - 2.100
R-factor	0.2103
Rwork	0.208
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.003
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]	49.520	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.102	1.061
Rmeas	0.106	1.105
Rpim	0.031	0.305
Total number of observations	2955814	149335
Number of reflections	235986	11594
<I/σ(I)>	18.6	2.9
Completeness [%]	99.6
Redundancy	12.5	12.9
CC(1/2)	0.998	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M Magnesium chloride, 0.1M Bis-Tris pH5.5, 25% w/v PEG3350