6A9F
Crystal structure of a cyclase from Fischerella sp. TAU in complex with 4-(1H-Indol-3-yl)butan-2-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-05-19 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 39.729, 53.285, 94.882 |
| Unit cell angles | 104.56, 91.14, 94.16 |
Refinement procedure
| Resolution | 23.920 - 1.700 |
| R-factor | 0.18871 |
| Rwork | 0.188 |
| R-free | 0.21083 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5yvk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.555 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.000 | 25.000 | 1.810 |
| High resolution limit [Å] | 1.700 | 3.770 | 1.700 |
| Rmerge | 0.042 | 0.027 | 0.534 |
| Rmeas | 0.050 | 0.033 | 0.640 |
| Rpim | 0.028 | 0.018 | 0.350 |
| Total number of observations | 237170 | ||
| Number of reflections | 80126 | 7348 | 7296 |
| <I/σ(I)> | 15.6 | ||
| Completeness [%] | 96.6 | 96.7 | 95.6 |
| Redundancy | 3.2 | 3.2 | 3.2 |
| CC(1/2) | 0.998 | 0.879 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 295 | 1.0M sodium citrate, 0.1M Imidazole pH 8.0 |
