3DLP
4-Chlorobenzoyl-CoA Ligase/Synthetase, Mutant D402P, bound to 4CB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F2 |
| Synchrotron site | CHESS |
| Beamline | F2 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2005-11-15 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | .97934 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 127.922, 127.922, 71.230 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.600 |
| R-factor | 0.20837 |
| Rwork | 0.206 |
| R-free | 0.25216 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IT5D |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.015 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.667 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.072 | 0.479 |
| Number of reflections | 19751 | |
| <I/σ(I)> | 22.4 | 2.6 |
| Completeness [%] | 94.8 | 96.1 |
| Redundancy | 8.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 277 | 16-24% pentaerythritol propoxylate 426 0.1 M HEPES 1mM ATP 1mM 4CB, pH 6.5, VAPOR DIFFUSION, temperature 277K |
