4XEL

Crystal structure of Inorganic pyrophosphatase (PPase) from Pseudomonas aeruginosa

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	2014-10-17
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 63
Unit cell lengths	82.360, 82.360, 125.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.025 - 2.000
R-factor	0.2222
Rwork	0.220
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i41 truncated
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XSCALE (2.5.6)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.051	0.029	0.480
Rmeas	0.059	0.033	0.557
Total number of observations	122971
Number of reflections	32180	335	2382
<I/σ(I)>	14.53	32.27	2.55
Completeness [%]	99.0	86.8	99.8
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	Microlytics , MCSG1 F4: 200mM MgCl2, 100mM NaCitrate/Citric acid pH 5.5, 40% PEG 400; PsaeA.00023.a.B1.PS02168 at 20mg/ml; cryo: 25% in two steps; tray 258340c5, puck ymq0-4