8JNP

Crystal structure of cytochrome P450 CftA from Streptomyces torulosus NRRL B-3889, in complex with the substrate ikarugamycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-22
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54184
Spacegroup name	P 21 21 21
Unit cell lengths	67.197, 68.383, 108.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.060 - 2.000
R-factor	0.1903
Rwork	0.188
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.243
Data reduction software	CrysalisPro (171.39.7e)
Data scaling software	Aimless (CCP4Interface 7.1.015)
Phasing software	MOLREP (CCP4Interface 7.1.015)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.060	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.106	0.559
Rmeas	0.111	0.602
Rpim	0.033	0.222
Total number of observations	362272	18120
Number of reflections	34584	2504
<I/σ(I)>	13.5	2.3
Completeness [%]	99.9
Redundancy	10.5	7.2
CC(1/2)	0.998	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	0.2M sodium chloride, 0.1M MES, 20% W/V PEG 6000