9B20

Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (AMP bound)

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	2024-02-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	49.910, 68.790, 56.663
Unit cell angles	90.00, 115.20, 90.00

Refinement procedure

Resolution	45.160 - 1.550
R-factor	0.166
Rwork	0.164
R-free	0.20320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.024
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5243: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.160	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.175	1.334
Rmeas	0.190	1.439
Rpim	0.072	0.536
Total number of observations	337486	24961
Number of reflections	48638	3505
<I/σ(I)>	7.8	1.6
Completeness [%]	96.8
Redundancy	6.9	7.1
CC(1/2)	0.986	0.611

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	33% Peg 3350, 0.1M Tris, pH 8.5, 0.2 M sodium acetate, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. 3 minutue soak in 15 mM AMP. plate Liu-S-102, C1. Puck: PSL-1003, Cryo: direct.