6M4P

Cytochrome P450 monooxygenase StvP2 substrate-bound structure

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	2019-11-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9879
Spacegroup name	P 1 21 1
Unit cell lengths	61.638, 87.254, 78.789
Unit cell angles	90.00, 112.28, 90.00

Refinement procedure

Resolution	19.780 - 2.300
R-factor	0.2238
Rwork	0.222
R-free	0.26910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oqr
RMSD bond length	0.004
RMSD bond angle	0.909
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.780	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.120	0.605
Rmeas	0.130	0.657
Rpim	0.051	0.253
Number of reflections	34238	3425
<I/σ(I)>	11.6	2.57
Completeness [%]	99.2	99.94
Redundancy	6.5	6.7
CC(1/2)	0.996	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Salt: 0.17M Ammonium acetate Buffer: 0.085M Sodium citrate tribasic dihydrate pH5.6 Precipitant: 24%w/v polyethylene glycol 4000 15% glycerol