5CTB
Humanized yeast ACC carboxyltransferase domain bound to 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-10-26 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 245.853, 124.381, 145.674 |
Unit cell angles | 90.00, 94.39, 90.00 |
Refinement procedure
Resolution | 19.660 - 2.400 |
R-factor | 0.175 |
Rwork | 0.172 |
R-free | 0.19930 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data scaling software | SCALA (3.2.19) |
Refinement software | BUSTER-TNT (BUSTER 2.11.6) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.936 | 39.936 | 2.530 |
High resolution limit [Å] | 2.200 | 7.590 | 2.400 |
Rmerge | 0.085 | 0.038 | 0.668 |
Rmeas | 0.100 | ||
Rpim | 0.053 | 0.024 | 0.466 |
Total number of observations | 583810 | 16313 | 65607 |
Number of reflections | 167944 | ||
<I/σ(I)> | 12.8 | 34.6 | 1.7 |
Completeness [%] | 98.5 | 87.6 | 92.7 |
Redundancy | 3.5 | 3.4 | 2.9 |
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 |