8Q2F

Cytochrome P450 BM3 aMOx-A heme domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	167.440, 167.440, 364.743
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	123.340 - 3.430
R-factor	0.1774
Rwork	0.175
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.660
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220220)
Data scaling software	XDS (VERSION Jan 10, 2022 BUILT=20220220)
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	123.340	3.553
High resolution limit [Å]	3.430	3.430
Rmerge	0.570	2.990
Rmeas	0.582	3.153
Rpim	0.113
Number of reflections	69594	6271
<I/σ(I)>	10.25	0.71
Completeness [%]	97.9	79.73
Redundancy	25.3	9.3
CC(1/2)	0.994	0.245

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	reservoir solution: 2.4 M ammonium sulfate, 0.1 M MES pH 5.5, 5 mM magnesium acetate; protein solution: 9 mg/ml in 20 mM Tris pH 7.5, 200 mM NaCl; drop size: 200 nl protein + 100 nl reservoir