8SWL

Substrate free structure of cytochrome P450 CYP105Q4 from mycobacterium marinum

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	2019-07-10
Detector	ADSC QUANTUM 1
Wavelength(s)	1
Spacegroup name	P 2 21 21
Unit cell lengths	57.563, 64.734, 127.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.020 - 3.060
R-factor	0.2031
Rwork	0.199
R-free	0.28870
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.020	43.020	3.270
High resolution limit [Å]	3.060	8.660	3.060
Rmerge	0.437	0.084	1.747
Total number of observations	125124	5589	21542
Number of reflections	9500	483	1672
<I/σ(I)>	6.3	21.7	1.7
Completeness [%]	99.9	99.5	99.6
Redundancy	13.2	11.6	12.9
CC(1/2)	0.993	0.998	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	289.15	citric acid, bis-trispropane, PEG 3,350