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 |