5CTC
Humanized yeast ACC carboxyltransferase domain bound to tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.99 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 247.272, 122.705, 146.429 |
| Unit cell angles | 90.00, 94.30, 90.00 |
Refinement procedure
| Resolution | 32.630 - 2.700 |
| R-factor | 0.1759 |
| Rwork | 0.173 |
| R-free | 0.20100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data scaling software | HKL-2000 |
| Refinement software | BUSTER-TNT (BUSTER 2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.750 |
| High resolution limit [Å] | 2.700 | 7.320 | 2.700 |
| Rmerge | 0.102 | 0.039 | 0.513 |
| Total number of observations | 360972 | ||
| Number of reflections | 115441 | ||
| <I/σ(I)> | 12.2 | ||
| Completeness [%] | 96.5 | 94.8 | 81.7 |
| Redundancy | 3.1 | 3.2 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 100 mM sodium citrate, 12% w/v PEG8000, 150 mM lithium sulfate, 7.5% v/v glycerol, pH 5.5 |
