9VGN

Crystal structure of the cytochrome P450 RosC mutant P107S/L176Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	102.210, 167.770, 211.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.060 - 2.450
R-factor	0.2117
Rwork	0.210
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.033
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.066	2.600
High resolution limit [Å]	2.450	2.450
Number of reflections	66856	20658
<I/σ(I)>	12.25	1.5
Completeness [%]	99.6
Redundancy	3.4
CC(1/2)	0.998	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG3350, Bis-Tris