7FE6

AvmM Catalyzes Macrocyclization in Alchivemycin A Biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 41 21 2
Unit cell lengths	73.450, 73.450, 242.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.600 - 2.500
R-factor	0.194
Rwork	0.190
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7fe0
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.800	80.800	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.200	0.074	1.869
Rmeas	0.206	0.078	1.928
Rpim	0.051	0.021	0.468
Total number of observations	380456	7849	44095
Number of reflections	24010	627	2655
<I/σ(I)>	11.2	26.6	1.9
Completeness [%]	100.0	98.9	100
Redundancy	15.8	12.5	16.6
CC(1/2)	0.996	0.997	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	0.2 M Magnesium acetate tetrahydrate, 0.1 M Sodium cacodylate 6.5 and 20 % w/v PEG 8000