7TTO

P450 (OxyA) from kistamicin biosynthesis, mixed heme conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-19
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953700
Spacegroup name	P 32 2 1
Unit cell lengths	69.996, 69.996, 132.386
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.700 - 1.600
R-factor	0.1997
Rwork	0.198
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PHYRE Model
RMSD bond length	0.008
RMSD bond angle	2.621
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.705	1.630
High resolution limit [Å]	1.599	1.600
Rmerge	0.050	0.542
Rmeas		0.570
Rpim	0.017	0.176
Number of reflections	50318	2374
<I/σ(I)>	24.3	4
Completeness [%]	99.8	96.2
Redundancy	10.1	10.2
CC(1/2)	0.997	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.15	0.1 M MMT, pH 6.0, 25% PEG1500