7V43

Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-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	111.079, 111.079, 80.493
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.170 - 1.400
R-factor	0.1487
Rwork	0.147
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpt
RMSD bond length	0.016
RMSD bond angle	2.088
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	1.450
High resolution limit [Å]	1.400	3.010	1.400
Rmerge	0.062	0.045	0.458
Rmeas	0.065	0.047	0.499
Rpim	0.019	0.013	0.190
Total number of observations	1190211
Number of reflections	108878	11564	9900
<I/σ(I)>	11.5
Completeness [%]	96.8	99.6	89
Redundancy	10.9	12.1	6.3
CC(1/2)		0.999	0.849

Crystallization Conditions

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