8IY0

Structure of Acb2 complexed with cAAA

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	2023-03-30
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1
Spacegroup name	P 3 2 1
Unit cell lengths	103.904, 103.904, 101.864
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.770 - 2.260
R-factor	0.2169
Rwork	0.215
R-free	0.25830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.357
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	2.300
High resolution limit [Å]	2.260	6.130	2.260
Rmerge	0.109	0.037	0.926
Rmeas	0.123	0.042	1.037
Rpim	0.055	0.019	0.462
Total number of observations	142174
Number of reflections	29547	1550	1474
<I/σ(I)>	9.7
Completeness [%]	98.7	95.3	99.1
Redundancy	4.8	4.2	4.8
CC(1/2)	0.996	0.999	0.740

Crystallization Conditions

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