8H4H

The apo structure of Aspergillomarasmine A synthetase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	71.890, 264.099, 163.368
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.680 - 2.300
R-factor	0.2405
Rwork	0.240
R-free	0.26030
Structure solution method	SAD
Data reduction software	XDS (2.3.0.20200229)
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.680	2.360
High resolution limit [Å]	2.300	2.300
Number of reflections	132471	5035
<I/σ(I)>	17.6	2.2
Completeness [%]	99.4
Redundancy	6.7
CC(1/2)	0.999	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium acetate, 1.8 M sodium formate