7V40

Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2

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	111.092, 111.092, 80.815
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.250 - 1.430
R-factor	0.1525
Rwork	0.151
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpt
RMSD bond length	0.015
RMSD bond angle	2.005
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	1.480
High resolution limit [Å]	1.430	3.080	1.430
Rmerge	0.064	0.043	0.687
Rmeas	0.067	0.045	0.728
Rpim	0.019	0.013	0.232
Number of reflections	102645	10908	9546
<I/σ(I)>	8.2
Completeness [%]	97.0	99.7	91
Redundancy	11.6	11.4	8.9
CC(1/2)		0.999	0.811

Crystallization Conditions

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