8JC3

Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-N-C4-Phe and hydroxylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.556, 147.580, 64.598
Unit cell angles	90.00, 100.21, 90.00

Refinement procedure

Resolution	45.420 - 1.820
R-factor	0.1914
Rwork	0.190
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.732
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.790	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.094	0.496
Rmeas	0.113	0.602
Rpim	0.061	0.338
Total number of observations	309235	41004
Number of reflections	93769	13895
<I/σ(I)>	8	2.5
Completeness [%]	97.5
Redundancy	3.3	3
CC(1/2)	0.990	0.757

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