7Y9M

Crystal structure of P450 BM3-2F from Bacillus megaterium

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, 146.357, 62.891
Unit cell angles	90.00, 97.28, 90.00

Refinement procedure

Resolution	24.840 - 2.160
R-factor	0.1743
Rwork	0.173
R-free	0.21480
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	2.240
High resolution limit [Å]	2.160	4.640	2.160
Rmerge	0.071	0.040	0.394
Rmeas	0.081	0.045	0.457
Rpim	0.039	0.022	0.228
Total number of observations	238806
Number of reflections	56401	5729	5580
<I/σ(I)>	6.1
Completeness [%]	99.9	99.9	99.4
Redundancy	4.2	4.2	3.9
CC(1/2)		0.998	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	298	25-30% PEG 3350, 0.1M MgCl2, 0.1M HEPES, pH 7.5