7CCF

Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	86.552, 86.552, 122.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.281 - 2.800
R-factor	0.2027
Rwork	0.197
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gwe
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.796	6.030	2.800
Rmerge	0.095	0.066	0.606
Rmeas	0.097	0.068	0.619
Rpim	0.020	0.014	0.125
Number of reflections	12093	1344	1156
<I/σ(I)>	6.6
Completeness [%]	100.0	99.9	100
Redundancy	24.6	21.7	24
CC(1/2)		0.998	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	291	0.2 M lithium chloride, 20% PEG3350, pH6.8