4XYM
Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 in complex with coenzyme A, Ca-AMPCP and HgCl+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-11-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.23953 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 99.560, 114.416, 127.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 85.018 - 1.900 |
| R-factor | 0.1974 |
| Rwork | 0.195 |
| R-free | 0.23710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.056 |
| Data reduction software | XDS (March 15, 2012) |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 127.040 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.181 | 4.278 |
| Number of reflections | 112092 | |
| <I/σ(I)> | 8.1 | 0.3 |
| Completeness [%] | 97.8 | 58.1 |
| Redundancy | 6.3 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 100 mM Tris/HCl (pH 8.3), 14% (w/v) PEG6000, 30 mM CaCl2, 2 mM HgCl2 |
