5IE5
Crystal structure of a lactonase double mutant in complex with substrate a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-09-24 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 86.164, 86.164, 471.862 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 2.390 |
| R-factor | 0.217 |
| Rwork | 0.214 |
| R-free | 0.26977 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3XZL |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.525 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.000 | 25.000 | 2.460 |
| High resolution limit [Å] | 2.380 | 5.110 | 2.380 |
| Rmerge | 0.059 | 0.037 | 0.280 |
| Rmeas | 0.064 | ||
| Rpim | 0.023 | ||
| Total number of observations | 296475 | ||
| Number of reflections | 42998 | ||
| <I/σ(I)> | 11.3 | ||
| Completeness [%] | 99.1 | 97.9 | 93.2 |
| Redundancy | 6.9 | 6.3 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 24% PEG 2000 MME, 0.1M Bis-Tris |
