9B1Z

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

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	50.696, 74.289, 58.021
Unit cell angles	90.00, 115.80, 90.00

Refinement procedure

Resolution	45.580 - 1.250
R-factor	0.1195
Rwork	0.118
R-free	0.14550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.959
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]	45.580	1.280
High resolution limit [Å]	1.250	1.250
Rmerge	0.088	0.441
Rmeas	0.096	0.539
Rpim	0.038	0.302
Total number of observations	609044	11802
Number of reflections	99570	4291
<I/σ(I)>	15	3.1
Completeness [%]	93.3
Redundancy	6.1	2.8
CC(1/2)	0.996	0.717

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. plate Liu-S-102, C1. Puck: PSL-1001, Cryo: direct.