8JOO

Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, 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	2020-03-06
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54184
Spacegroup name	I 1 2 1
Unit cell lengths	92.174, 82.121, 143.920
Unit cell angles	90.00, 94.41, 90.00

Refinement procedure

Resolution	19.890 - 2.250
R-factor	0.2191
Rwork	0.217
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.875
Data reduction software	CrysalisPro (171.39.7e)
Data scaling software	Aimless (CCP4Interface 7.0.073)
Phasing software	MOLREP (CCP4Interface 7.0.073)
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.890	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.159	0.418
Rmeas	0.193	0.508
Rpim	0.108	0.282
Total number of observations	139583	13314
Number of reflections	49517	4579
<I/σ(I)>	5	2.3
Completeness [%]	97.5
Redundancy	2.8	2.9
CC(1/2)	0.977	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	3.5-4.0 M sodium formate