9DRD

Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (Apo, monoclinic P form 2)

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	92.737, 79.718, 115.710
Unit cell angles	90.00, 90.35, 90.00

Refinement procedure

Resolution	49.220 - 1.650
R-factor	0.1757
Rwork	0.174
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.891
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5267: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.220	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.056	0.884
Rmeas	0.060	0.956
Rpim	0.023	0.361
Total number of observations	1387845	69389
Number of reflections	202340	10012
<I/σ(I)>	15.4	2
Completeness [%]	99.9
Redundancy	6.9	6.9
CC(1/2)	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Crystal Screen B10: 30% w/v Polyethylene glycol 4,000, 0.1 M Tris hydrochloride pH 8.5, 0.2 M Sodium acetate trihydrate, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. plate 13779 well B10 drop 1, Puck: PSL-1015, Cryo: crystallant solution.