8JC4

Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-Pid-Phe and hydroxylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-12
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.839, 148.287, 64.925
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	19.890 - 2.640
R-factor	0.2462
Rwork	0.245
R-free	0.28030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.604
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.152	0.098	0.525
Rmeas	0.181	0.115	0.626
Rpim	0.097	0.059	0.337
Total number of observations	181662
Number of reflections	31632	2760	2761
<I/σ(I)>	4
Completeness [%]	98.9	97.3	99.2
Redundancy	3.3	3.7	3.3
CC(1/2)	0.958	0.987	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350