7V44

Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with meta-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	111.063, 111.063, 80.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.190 - 1.420
R-factor	0.1501
Rwork	0.149
R-free	0.17220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpt
RMSD bond length	0.016
RMSD bond angle	2.001
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	1.470
High resolution limit [Å]	1.420	3.060	1.420
Rmerge	0.062	0.040	0.559
Rmeas	0.065	0.041	0.606
Rpim	0.019	0.012	0.228
Total number of observations	1175096
Number of reflections	107440	11080	10625
<I/σ(I)>	9.7
Completeness [%]	99.9	99.8	99.7
Redundancy	10.9	11.8	6.6
CC(1/2)		0.999	0.842

Crystallization Conditions

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