9KKI

Crystal structure of the CYP153A double mutant L354V/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	2024-09-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	100.315, 100.490, 223.068
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.770 - 2.200
R-factor	0.2195
Rwork	0.219
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9ixl
RMSD bond length	0.003
RMSD bond angle	0.611
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.171	1.370
Rmeas	0.186	1.490
Rpim	0.073	0.581
Number of reflections	57540	4175
<I/σ(I)>	5.4
Completeness [%]	100.0
Redundancy	6.5	6.5
CC(1/2)	0.985	0.438

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.9M Sodium citrate tribasic dihydrate,0.1 M Sodium cacodylate trihydrate pH 6.5