7V46

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

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	111.794, 111.794, 80.354
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.220 - 1.800
R-factor	0.19
Rwork	0.188
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpt
RMSD bond length	0.012
RMSD bond angle	1.667
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	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.367	0.351	0.656
Rmeas	0.405	0.383	0.709
Rpim	0.165	0.150	0.267
Total number of observations	340514
Number of reflections	52983	5507	5213
<I/σ(I)>	12.6
Completeness [%]	98.2	98.2	97.6
Redundancy	6.4	6.6	6.3
CC(1/2)		0.666	0.853

Crystallization Conditions

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