7Y9J

Crystal structure of P450 BM3-TMK from Bacillus megaterium in complex with 5-nitro-1,2-benzisoxazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	58.767, 146.730, 63.587
Unit cell angles	90.00, 97.71, 90.00

Refinement procedure

Resolution	24.730 - 1.830
R-factor	0.1964
Rwork	0.196
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kpa
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.900
High resolution limit [Å]	1.830	3.940	1.830
Rmerge	0.064	0.038	0.746
Rmeas	0.071	0.043	0.823
Rpim	0.031	0.020	0.343
Total number of observations	524891
Number of reflections	92441	9123	9312
<I/σ(I)>	12
Completeness [%]	98.6	96.3	100
Redundancy	5.7	5	5.7
CC(1/2)		0.997	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	25-30% PEG 3350, 0.1 M MgCl2, 0.1 M HEPES, pH 7.5