8W6Z

Substrate-bound crystal structure of a P450 enzyme DmlH that catalyze intramolecular phenol coupling in the biosynthesis of cihanmycins

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-19
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	36.082, 100.162, 105.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.680 - 2.200
R-factor	0.1854
Rwork	0.183
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.934
Data reduction software	CrysalisPro (171.39.7e)
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.680	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.095	0.490
Rmeas	0.101	0.548
Rpim	0.032	0.240
Total number of observations	188014	14569
Number of reflections	20263	2903
<I/σ(I)>	15.8	3.1
Completeness [%]	99.9
Redundancy	9.3	5
CC(1/2)	0.998	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	3 M CaCl2, 0.3 M MgCl2, 0.5 M MES, 0.5 M imidazole, 37.5% w/v PEG 1K_PEG 3350_MPD, pH 6.5