3HHT
A mutant of the nitrile hydratase from Geobacillus pallidus having enhanced thermostability
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2007-07-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 105.832, 105.832, 83.723 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.990 - 1.160 |
R-factor | 0.128 |
Rwork | 0.127 |
R-free | 0.14400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dpp |
RMSD bond length | 0.018 |
RMSD bond angle | 1.726 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.7L) |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 26.990 | 26.990 | 1.200 |
High resolution limit [Å] | 1.160 | 2.500 | 1.160 |
Rmerge | 0.047 | 0.025 | 0.300 |
Total number of observations | 89532 | 88510 | |
Number of reflections | 162627 | ||
<I/σ(I)> | 42 | 4.1 | |
Completeness [%] | 99.6 | 96.2 | 100 |
Redundancy | 5.58 | 5.43 | 5.41 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 30% PEG400, 100mM magnesium chloride, 100mM MES (2[N-Morpholino]ethanesulfonic acid), 10-40mg/ml protein, pH 6.5, vapor diffusion, hanging drop, temperature 295K |