3CW8
4-Chlorobenzoyl-CoA Ligase/Synthetase, bound to 4CBA-Adenylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4A |
| Synchrotron site | NSLS |
| Beamline | X4A |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2005-03-03 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.97944 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 128.583, 128.583, 72.318 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 15.000 - 2.250 |
| R-factor | 0.19895 |
| Rwork | 0.196 |
| R-free | 0.25764 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t5d |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.448 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 | 2.300 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.052 | 0.480 |
| Number of reflections | 30548 | |
| <I/σ(I)> | 18.4 | 2.3 |
| Completeness [%] | 97.9 | 88.6 |
| Redundancy | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 16-24% pentaerythritol propoxylate 426, .1 M K+HEPES, 1 mM ATP, 1 mM 4CBA, pH 6.5-6.75, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
