7V45

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

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	111.036, 111.036, 80.708
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.220 - 1.450
R-factor	0.1426
Rwork	0.142
R-free	0.16080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpt
RMSD bond length	0.017
RMSD bond angle	2.122
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	0.055	0.041	0.233
Rmeas	0.058	0.043	0.248
Rpim	0.017	0.012	0.083
Total number of observations	1133149
Number of reflections	101003	10443	9904
<I/σ(I)>	13.2
Completeness [%]	99.5	99.7	98.4
Redundancy	11.2	12.2	8.2
CC(1/2)		0.999	0.975

Crystallization Conditions

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