8HGD

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	44.150, 103.369, 52.489
Unit cell angles	90.00, 112.28, 90.00

Refinement procedure

Resolution	31.380 - 1.530
R-factor	0.1697
Rwork	0.169
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fyg
RMSD bond length	0.007
RMSD bond angle	0.898
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	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.560
High resolution limit [Å]	1.530	4.150	1.530
Rmerge	0.041	0.027	0.219
Rmeas	0.049
Rpim	0.026
Number of reflections	65017	3297	3133
<I/σ(I)>	23.2
Completeness [%]	99.3	98.5	96.1
Redundancy	3.2	3.3	2.6
CC(1/2)	0.996	0.997	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.2 M (NH4)2SO4, 0.1 M HEPES 7.0, 26% PEG3350