4WPT
Crystal Structure of Mtb PEPCK in complex with PEP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2012-02-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.94967 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 103.574, 122.813, 64.556 |
| Unit cell angles | 90.00, 116.66, 90.00 |
Refinement procedure
| Resolution | 37.894 - 1.600 |
| R-factor | 0.1704 |
| Rwork | 0.169 |
| R-free | 0.19460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4wie |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.087 |
| Data reduction software | HKL-3000 |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.150 |
| High resolution limit [Å] | 1.130 | 3.070 | 1.130 |
| Rmerge | 0.087 | 0.045 | |
| Total number of observations | 708883 | ||
| Number of reflections | 365421 | ||
| <I/σ(I)> | 6.2 | ||
| Completeness [%] | 68.8 | 92.8 | 0.9 |
| Redundancy | 1.9 | 2.1 | 1.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 10% -16% (w/v) PEG 3350, 0.2 M KH2PO4 |
