9UY0

Crystal structure of the CYP153A double mutant L354I/V456G from Marinobacter aquaeolei

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	C 2 2 21
Unit cell lengths	100.960, 101.180, 225.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.990 - 1.960
R-factor	0.189
Rwork	0.188
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.470	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.086	1.508
Rmeas	0.094	1.633
Rpim	0.037	0.623
Total number of observations	538129	40739
Number of reflections	82841	6070
<I/σ(I)>	13	1.6
Completeness [%]	99.9
Redundancy	6.5	6.7
CC(1/2)	0.998	0.449

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M NaCl, 0.1 M Tris 7.0, 1.0 M sodium citrate tribasic dihydrate