5XJN

cytochrome P450 CREJ in complex with (4-ethylphenyl) dihydrogen phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	173
Detector technology	CCD
Collection date	2017-04-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	86.070, 86.070, 125.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.449 - 1.700
R-factor	0.1825
Rwork	0.181
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gwe
RMSD bond length	0.003
RMSD bond angle	0.762
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.680	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.091	0.505
Rmeas	0.094	0.525
Rpim	0.026	0.143
Number of reflections	52282	2731
<I/σ(I)>	20.1
Completeness [%]	99.8	100
Redundancy	13.1	13.3
CC(1/2)	0.999	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	291	PEG 3350, sodium iodide