9IGR

Crystal structure of PPK2 class III from Erysipelotrichaceae bacterium in complex with polyphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	160.471, 88.265, 125.344
Unit cell angles	90.00, 101.15, 90.00

Refinement procedure

Resolution	45.109 - 2.311
Rwork	0.176
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.747
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.110	2.450
High resolution limit [Å]	2.310	2.310
Rmeas	0.137	17.360
Rpim	0.052	6.530
Number of reflections	72761	11484
<I/σ(I)>	9.03	0.98
Completeness [%]	96.6	94.8
Redundancy	6.81	7.06
CC(1/2)	0.996	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	285	MPD 10 %; NaOAc 0.1 M;NaCl 0.2 M; pH 5.40