5CTE
Humanized yeast ACC carboxyltransferase domain bound to 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-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 | 2009-04-30 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97950 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 94.340, 138.120, 185.550 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.050 - 2.340 |
R-factor | 0.1866 |
Rwork | 0.185 |
R-free | 0.21670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
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 | 2.420 |
High resolution limit [Å] | 2.340 | 5.040 | 2.340 |
Rmerge | 0.091 | 0.036 | 0.602 |
Total number of observations | 650391 | ||
Number of reflections | 94999 | ||
<I/σ(I)> | 8.5 | ||
Completeness [%] | 92.0 | 99.8 | 59.6 |
Redundancy | 6.8 | 7.1 | 4.5 |
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 |