1XMP
Crystal Structure of PurE (BA0288) from Bacillus anthracis at 1.8 Resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-04-30 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.87000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 168.263, 76.484, 102.675 |
| Unit cell angles | 90.00, 96.68, 90.00 |
Refinement procedure
| Resolution | 31.140 - 1.800 |
| R-factor | 0.1693 |
| Rwork | 0.167 |
| R-free | 0.20549 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qcz |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.289 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.081 | 0.598 |
| Number of reflections | 120128 | |
| <I/σ(I)> | 17.5 | 2.5 |
| Completeness [%] | 99.5 | 95.4 |
| Redundancy | 3.7 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | PEG 4000, sodium formate, TRIS, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
