8HGE

Crystal structure of the CYP153A mutant V456A from Marinobacter aquaeolei in complex with 12-hydroxydodecanoic acid

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	2022-10-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	44.522, 103.568, 52.738
Unit cell angles	90.00, 112.19, 90.00

Refinement procedure

Resolution	31.540 - 1.530
R-factor	0.1608
Rwork	0.160
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fyg
RMSD bond length	0.012
RMSD bond angle	1.222
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.18.2)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.048	0.132
Rmeas	0.057	0.165
Rpim	0.031	0.097
Number of reflections	63827	2949
<I/σ(I)>	19.9
Completeness [%]	95.6	87.9
Redundancy	3.3	2.7
CC(1/2)	0.998	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.2 M Li2SO4, 0.1 M HEPES 7.0, 26% PEG3350