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 |