8KBJ

Structure of HgmTad2 complexed with 1',2'-cADPR

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	2023-05-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 42 21 2
Unit cell lengths	101.812, 101.812, 92.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.530 - 2.100
R-factor	0.1942
Rwork	0.192
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.308
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.234	2.055
Rmeas	0.239	2.098
Rpim	0.047	0.420
Total number of observations	736493	52755
Number of reflections	29066	2131
<I/σ(I)>	15.7	5.8
Completeness [%]	100.0
Redundancy	25.3	24.8
CC(1/2)	0.999	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Potassium thiocyanate, 20% w/v Polyethylene glycol 3350