3EJ0
Crystal structure of inorganic pyrophosphatase from burkholderia pseudomallei with bound N-(pyridin-3-ylmethyl) aniline, H32 crystal form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-08-31 |
| Wavelength(s) | 0.99987 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 68.698, 68.698, 191.156 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.960 |
| R-factor | 0.201 |
| Rwork | 0.198 |
| R-free | 0.25200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.394 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.4.0067) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.990 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.076 | 0.460 |
| Number of reflections | 12822 | |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 99.8 | 98.6 |
| Redundancy | 5.1 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.4 | 289 | 100 MM IMIDAZOLE, PH 5.4, 20% PEG 3500, 100 MM SODIUM THIOCYANATE, 12.5 MM N-(pyridin-3-ylmethyl) aniline, pH 5.40, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
