9HRK

Cytochrome P460 from Methyloccocus capsulatus in the ferrous state (single crosslink from Lys)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.6199
Spacegroup name	P 21 21 21
Unit cell lengths	46.380, 80.441, 84.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.340 - 1.330
R-factor	0.1584
Rwork	0.156
R-free	0.19976
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.074
Data reduction software	DIALS (3.18.1)
Data scaling software	DIALS (3.18.1)
Phasing software	REFMAC (5.8.0425)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.340	1.350
High resolution limit [Å]	1.330	1.330
Rmerge	0.122	2.112
Rmeas	0.133	2.407
Rpim	0.052	1.133
Total number of observations		15083
Number of reflections	73519	3594
<I/σ(I)>	8.9	0.4
Completeness [%]	100.0
Redundancy	6.4	4.2
CC(1/2)	0.998	0.228

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	2 uL of 7 mg/mL protein with 2 uL precipitant 1.9 M ammonium sulfate, 100 mM Tris-HCl pH 8.0 Cryoprotectant 1.0 M sodium malonate final, soak 100 mM sodium hydrosulfite final