7V41

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

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	111.164, 111.164, 80.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.080 - 1.450
R-factor	0.1485
Rwork	0.147
R-free	0.17040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpt
RMSD bond length	0.016
RMSD bond angle	2.048
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	1.500
High resolution limit [Å]	1.450	3.120	1.450
Rmerge	0.058	0.042	0.336
Rmeas	0.061	0.044	0.357
Rpim	0.017	0.013	0.116
Total number of observations	1095791
Number of reflections	97020	10353	8652
<I/σ(I)>	12.2
Completeness [%]	95.4	98.6	86
Redundancy	11.3	12.2	8.6
CC(1/2)		0.999	0.955

Crystallization Conditions

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