5KVC
Thermostable mutant of halohydrin dehalogenase (HheC)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.972 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 81.839, 81.839, 155.609 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.858 - 1.501 |
| R-factor | 0.1721 |
| Rwork | 0.171 |
| R-free | 0.19620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zmt |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.092 |
| Data reduction software | XDS (November 3, 2014) |
| Data scaling software | Aimless (0.3.6) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.860 | 41.860 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.047 | 0.031 | 0.577 |
| Rmeas | 0.055 | ||
| Rpim | 0.028 | ||
| Total number of observations | 363219 | ||
| Number of reflections | 96314 | 2393 | 17763 |
| <I/σ(I)> | 14.3 | ||
| Completeness [%] | 99.2 | 96.4 | 98.6 |
| Redundancy | 3.8 | 3.6 | 3.8 |
| CC(1/2) | 0.998 | 0.997 | 0.732 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293.15 | 10% (w/v) PEG 8000, 20% Ethylene glycol, 0.1 M MIB pH 8.5, 0.2 M NaCl |
