8JGW

Crystal structure of Klebsiella pneumoniae exopolyphosphatase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	95
Detector technology	PIXEL
Collection date	2019-04-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	86.800, 97.080, 144.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 1.800
R-factor	0.1843
Rwork	0.183
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.803
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.840
High resolution limit [Å]	1.800	8.030	1.800
Rmerge	0.055	0.035	0.541
Rmeas	0.060	0.039	0.585
Number of reflections	113613	1386	7878
<I/σ(I)>	16.48
Completeness [%]	99.5
Redundancy	6.64
CC(1/2)	0.999	0.997	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	KCl, HEPES, Pentaerythritol propoxylate