7V42

Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with benzyl-alcohol.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-10
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9998
Spacegroup name	P 32 2 1
Unit cell lengths	111.181, 111.181, 79.804
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.690
R-factor	0.1565
Rwork	0.155
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpt
RMSD bond length	0.013
RMSD bond angle	1.812
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.750
High resolution limit [Å]	1.690	3.640	1.690
Rmerge	0.074	0.041	0.907
Rmeas	0.077	0.042	0.956
Rpim	0.021	0.011	0.297
Number of reflections	63646	6611	6290
<I/σ(I)>	8.7
Completeness [%]	100.0	99.9	100
Redundancy	13.1	13.9	9.7
CC(1/2)		0.999	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	298	Na/K phosphate, glycerol