9CJG

P450-G9 from Actinokineospora terrae, a non-canonical, serine-ligated cytochrome P450 in the ligand-free, closed conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2023-02-18
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	53.130, 59.650, 233.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.800 - 1.850
R-factor	0.2152
Rwork	0.214
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.944
Data reduction software	MOSFLM (7.4.0)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.800	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.039	0.371
Rmeas	0.055	0.525
Rpim	0.039	0.371
Number of reflections	64200	6334
<I/σ(I)>	9.59	1.77
Completeness [%]	99.3	99.73
Redundancy	2	2
CC(1/2)	0.998	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	60% (v/v) tacsimate pH 7, 0.7% (v/v) 1-butanol