8W72

Crystal structure of a P450 enzyme DmlH that catalyze intramolecular phenol coupling in the biosynthesis of cihanmycins

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-21
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	36.333, 100.440, 106.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.220 - 3.250
R-factor	0.2072
Rwork	0.203
R-free	0.30280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.338
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.490	3.430
High resolution limit [Å]	3.250	3.250
Rmerge	0.150	0.541
Rmeas	0.162	0.605
Rpim	0.058	0.260
Total number of observations	45745	3695
Number of reflections	6132	844
<I/σ(I)>	9.5	2.3
Completeness [%]	92.4
Redundancy	7.5	4.4
CC(1/2)	0.994	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.3 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