4D06
Bacterial chalcone isomerase complexed with naringenin
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 | 2013-06-06 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 181.165, 187.991, 196.221 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.180 - 2.000 |
| R-factor | 0.14136 |
| Rwork | 0.140 |
| R-free | 0.16277 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c9s |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.938 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.120 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.120 | 0.620 |
| Number of reflections | 436945 | |
| <I/σ(I)> | 8.94 | 1.9 |
| Completeness [%] | 99.5 | 98.4 |
| Redundancy | 3.5 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.1 M HEPES PH 7.5, 0.2 M SODIUM CHLORIDE, 1.6 M AMMONIUM SULFATE, 380 MIKROM NARINGENIN CHALCONE DISSOLVED IN ETHANOL |
