3CW9
4-Chlorobenzoyl-CoA Ligase/Synthetase in the Thioester-forming Conformation, bound to 4-chlorophenacyl-CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2006-07-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979469 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.507, 87.789, 186.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.000 - 2.000 |
| R-factor | 0.16798 |
| Rwork | 0.166 |
| R-free | 0.20912 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t5d residues 1-402 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.234 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.086 | 0.174 |
| Number of reflections | 60959 | |
| <I/σ(I)> | 30.9 | 6.7 |
| Completeness [%] | 94.6 | 74.3 |
| Redundancy | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 14-18% PEG 1000, 75 mM Magnesium Nitrate, 100 mM MOPS, 1 mM AMP, 1 mM 4-Chlorophenacyl-CoA, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
