6N1C

Crystal structure of Inorganic pyrophosphatase from Legionella pneumophila Philadelphia 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	64.080, 119.940, 74.900
Unit cell angles	90.00, 109.59, 90.00

Refinement procedure

Resolution	40.967 - 2.000
R-factor	0.1945
Rwork	0.193
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xel as per Morda
RMSD bond length	0.007
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((dev_3304))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.967	40.967	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.048	0.024	0.623
Rmeas	0.053	0.026	0.713
Number of reflections	71673	825	5277
<I/σ(I)>	19.31	60.1	2.25
Completeness [%]	99.5	97.6	99.9
Redundancy	6.018	6.291	3.994
CC(1/2)	0.999	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	Molecular dimensions Morpheus screen, H12: 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD: 20mM of each sodium L-glutamate, DL-alanine, glycine, DL-lysine HCl, DL-serine: 100mM Bicine/Trizma base pH 8.5: LepnA.00023.a.B1.PS38421 at 21.3mg/ml: cryo: direct: tray 299905h12: puck hgu1-7