8HGT

Crystal structure of the CYP153A mutant V456A from Marinobacter aquaeolei

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	44.120, 103.312, 52.377
Unit cell angles	90.00, 112.49, 90.00

Refinement procedure

Resolution	31.380 - 2.060
R-factor	0.2043
Rwork	0.202
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fyg
RMSD bond length	0.006
RMSD bond angle	0.734
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.091	0.428
Rmeas	0.112	0.515
Rpim	0.064	0.283
Number of reflections	25202	2064
<I/σ(I)>	10.9
Completeness [%]	96.6	99.4
Redundancy	3	3.1
CC(1/2)	0.994	0.868

Crystallization Conditions

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