3SW5
Crystal structure of inorganic pyrophosphatase from Bartonella henselae
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-30 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.033170 |
| Spacegroup name | P 1 |
| Unit cell lengths | 68.860, 68.960, 74.480 |
| Unit cell angles | 90.37, 113.38, 119.79 |
Refinement procedure
| Resolution | 36.630 - 2.000 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.23000 |
| Structure solution method | MR |
| Starting model (for MR) | 3fq3 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.446 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.050 | 0.033 | 0.404 |
| Number of reflections | 68367 | 697 | 5016 |
| <I/σ(I)> | 12.91 | 30 | 2.6 |
| Completeness [%] | 95.6 | 85.4 | 95.2 |
| Redundancy | 2.9 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.79 | 290 | Internal tracking number 223591H12. Focus screen based on PACT D6. 100 mM MMT Buffer pH 9.79, 27.04 (%w/v) Polyethylene glycol 1500 BaheA00347aA1_PS00395 at 66.9 mg/ml., VAPOR DIFFUSION, SITTING DROP, temperature 290K |
