4WL8
Crystal Structure of Mtb PEPCK in complex with non-hydrolyzable analog of GTP
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 | 2012-04-22 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0076 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 105.616, 123.009, 64.035 |
| Unit cell angles | 90.00, 116.97, 90.00 |
Refinement procedure
| Resolution | 38.204 - 1.610 |
| R-factor | 0.161 |
| Rwork | 0.160 |
| R-free | 0.18040 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4wie |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.098 |
| Data reduction software | HKL-3000 |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.640 |
| High resolution limit [Å] | 1.610 | 4.370 | 1.610 |
| Rmerge | 0.128 | 0.066 | 0.770 |
| Total number of observations | 368099 | ||
| Number of reflections | 92621 | ||
| <I/σ(I)> | 8 | ||
| Completeness [%] | 98.5 | 98.9 | 84.6 |
| Redundancy | 4 | 4.1 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 10% (w/v) PEG 3350, 0.2 M KH2PO4 |
