7Y9L

Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile

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	59.014, 146.956, 63.271
Unit cell angles	90.00, 98.07, 90.00

Refinement procedure

Resolution	24.780 - 1.760
R-factor	0.1736
Rwork	0.173
R-free	0.20310
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 (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.820
High resolution limit [Å]	1.760	3.790	1.760
Rmerge	0.049	0.038	0.429
Rmeas	0.055	0.042	0.481
Rpim	0.023	0.018	0.214
Total number of observations	530937
Number of reflections	100707	10501	9346
<I/σ(I)>	19.3
Completeness [%]	95.7	98.6	89.3
Redundancy	5.3	5.2	4.8
CC(1/2)		0.998	0.857

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