7F65
Bacetrial Cocaine Esterase with mutations T172R/G173Q/V116K/S117A/A51L, bound to benzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17B1 |
| Synchrotron site | SSRF |
| Beamline | BL17B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-06-04 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 106.022, 106.022, 222.284 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.083 - 2.202 |
| R-factor | 0.1739 |
| Rwork | 0.172 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ju4 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.853 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.10.1-2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 5.970 | 2.200 |
| Rmerge | 0.316 | 0.100 | 1.104 |
| Rmeas | 0.321 | 0.101 | 1.131 |
| Rpim | 0.054 | 0.017 | 0.243 |
| Total number of observations | 1290075 | ||
| Number of reflections | 38298 | 2168 | 1864 |
| <I/σ(I)> | 1.9 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 33.7 | 34.1 | 21.2 |
| CC(1/2) | 0.999 | 0.870 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 6.5 | 292 | 0.1 M MES pH 6.5, 1.75 M AMS, 10% glycerol |
