9DT6

Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (CMP bound, P21 form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-24
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	92.941, 80.064, 115.788
Unit cell angles	90.00, 90.18, 90.00

Refinement procedure

Resolution	72.590 - 1.590
R-factor	0.1718
Rwork	0.170
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.008
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5295: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.940	1.630
High resolution limit [Å]	1.590	1.590
Rmerge	0.057	1.230
Rmeas	0.062	1.324
Rpim	0.023	0.486
Total number of observations	1570509	118084
Number of reflections	221693	16116
<I/σ(I)>	15.1	1.6
Completeness [%]	97.5
Redundancy	7.1	7.3
CC(1/2)	0.999	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	25% (v/v) PEG 3350, 0.2M sodium acetate, 0.1 M Tris 8.4, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. plate Liu-S-107 CD/34. 5 hour soak in 2mM CMP, Puck: PSL-1513, Cryo: 30% (v/v) PEG 3350, 0.2 M sodium acetate, 0.1 M Tris 8.4.