3Q12
Pantoate-beta-alanine ligase from Yersinia pestis in complex with pantoate.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.730, 77.054, 98.757 |
| Unit cell angles | 100.67, 95.33, 94.43 |
Refinement procedure
| Resolution | 36.690 - 1.580 |
| R-factor | 0.1519 |
| Rwork | 0.150 |
| R-free | 0.19510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3q10 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.668 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 36.700 | 50.000 | 1.610 |
| High resolution limit [Å] | 1.580 | 4.290 | 1.580 |
| Rmerge | 0.042 | 0.038 | 0.267 |
| Number of reflections | 153768 | ||
| <I/σ(I)> | 17.2 | 2.94 | |
| Completeness [%] | 87.4 | 98.9 | 41.7 |
| Redundancy | 2.1 | 2.2 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289 | 0.1 M Bis-Tris, 20% PEG-5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
