7SYC

Crystal Structure of Nucleoside triphosphate pyrophosphohydrolase from Klebsiella pneumoniae subsp. pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-10-21
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 61 2 2
Unit cell lengths	67.140, 67.140, 136.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.190 - 2.000
R-factor	0.2024
Rwork	0.198
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a6s
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20rc3_4406)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.190	44.190	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.045	0.025	0.576
Rmeas	0.046	0.026	0.598
Total number of observations	175186
Number of reflections	12903	181	923
<I/σ(I)>	32.73	66.09	5.06
Completeness [%]	99.9	94.8	100
Redundancy	13.577	9.646	14.346
CC(1/2)	1.000	0.999	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	KlpnC.00264.a.B1.PW38992 [Barcode: 322156a9] [pin_id: llw0-5] [collection: aps21idf 9/23/2021] [crystallization conditions: MCSG1 A9 0.1M HEPES/NaOH, pH 7.5, 0.2M MgCl2, 25% (w/v) PEG 3350] [cryo: 10% EG]