4JJP
2.06 Angstrom resolution crystal structure of phosphomethylpyrimidine kinase (thiD)from Clostridium difficile 630
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-09 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.751, 79.741, 92.863 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.860 - 2.056 |
| R-factor | 0.18305 |
| Rwork | 0.181 |
| R-free | 0.21809 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ub0 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.571 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.077 | 0.575 |
| Number of reflections | 26751 | |
| <I/σ(I)> | 21.7 | 3.1 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | protein: 3.7 mg/mL crystallization: 30% Jeffamine ED-2001, 0.1 M HEPES pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
