8WWW

Crystal structure of the adenylation domain of SyAstC

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	2023-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	189.998, 77.308, 102.648
Unit cell angles	90.00, 118.86, 90.00

Refinement procedure

Resolution	83.200 - 2.780
R-factor	0.1955
Rwork	0.191
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.103
Data reduction software	HKL-3000 (7.21)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.7.0)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.900	2.930
High resolution limit [Å]	2.780	2.780
Rmerge	0.120	0.801
Rmeas	0.145	0.962
Rpim	0.080	0.526
Total number of observations	99595	15184
Number of reflections	31926	4753
<I/σ(I)>	11.2	2.8
Completeness [%]	96.6
Redundancy	3.1	3.2
CC(1/2)	0.991	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.4 M Ammononium sulfate, 0.1 M Bis-Tris propane pH 6.5