9IXL

Crystal structure of the CYP153A double mutant L354T/V456G 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	2023-09-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	100.640, 102.020, 223.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.960 - 2.100
R-factor	0.1968
Rwork	0.196
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8hgd
RMSD bond length	0.010
RMSD bond angle	1.087
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]	55.960	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.066	1.085
Rmeas	0.071
Rpim	0.028	0.452
Total number of observations	438492
Number of reflections	67431	4932
<I/σ(I)>	15.1
Completeness [%]	99.9
Redundancy	6.5	6.7
CC(1/2)	0.999	0.584

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