4XZ3
Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 (Se-Met derivative) in complex with coenzyme A and Mg-AMPPCP, phosphohistidine segment pointing towards nucleotide binding site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-04-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97985 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 100.170, 111.880, 127.590 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.840 - 2.398 |
| R-factor | 0.1989 |
| Rwork | 0.197 |
| R-free | 0.24440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.763 |
| Data reduction software | XDS (January 10, 2014) |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.840 | 2.470 |
| High resolution limit [Å] | 2.398 | 2.400 |
| Rmerge | 0.270 | 3.182 |
| Number of reflections | 56770 | |
| <I/σ(I)> | 9.9 | 0.8 |
| Completeness [%] | 99.9 | 98.8 |
| Redundancy | 12.5 | 12.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 278 | protein buffer contained 20 mM DTT, 100 mM Tris/HCl (pH 8.3), 18% (w/v) PEG6000, 30 mM MgCl2 |
