8IY1

Structure of Acb2 complexed with cAAG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-15
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1
Spacegroup name	P 3 2 1
Unit cell lengths	103.590, 103.590, 101.436
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.680 - 2.100
R-factor	0.2226
Rwork	0.221
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	2.891
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.097	0.045	0.845
Rmeas	0.099	0.047	0.879
Rpim	0.023	0.011	0.235
Total number of observations	638202
Number of reflections	36272	1980	1648
<I/σ(I)>	10.1
Completeness [%]	98.1	99.2	92.8
Redundancy	17.6	16.4	13.6
CC(1/2)	0.997	0.999	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350, Sodium bromide