9LD3

The complex structure of K63A/2',3',5'-P-A/ADPR

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	71.647, 87.862, 65.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.530 - 1.820
R-factor	0.1801
Rwork	0.178
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.082
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.650	1.870
High resolution limit [Å]	1.820	1.820
Rmerge	0.143	1.208
Rmeas	0.151	1.393
Rpim	0.048	0.661
Total number of observations	371733	10474
Number of reflections	37306	2433
<I/σ(I)>	10.9	2.1
Completeness [%]	98.7
Redundancy	10	4.3
CC(1/2)	0.991	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	100mM Calcium acetate 100mM imidazole pH 8.0 10% w/v PEG 8000