7TTQ

P450 (OxyA) from kistamicin biosynthesis, imidazole complex

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	69.659, 69.659, 132.354
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.580 - 1.620
R-factor	0.1793
Rwork	0.178
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PHYRE Model
RMSD bond length	0.010
RMSD bond angle	1.054
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]	44.582	1.696
High resolution limit [Å]	1.620	1.638
Rmerge	0.076	0.743
Rmeas	0.080
Rpim	0.025	0.743
Number of reflections	45953	4024
<I/σ(I)>	17.7	0.6
Completeness [%]	99.0
Redundancy	10.8
CC(1/2)	0.999	0.304

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.15	0.1 M MMT, pH 6.0, 25% PEG1500, 2 mM imidazole