4ZGE
Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-29 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.98 |
Spacegroup name | P 31 |
Unit cell lengths | 111.680, 111.680, 475.935 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 67.842 - 2.800 |
R-factor | 0.1835 |
Rwork | 0.181 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.163 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 67.842 | 67.842 | 2.950 |
High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
Rmerge | 0.046 | 0.724 | |
Rmeas | 0.171 | ||
Rpim | 0.089 | 0.026 | 0.434 |
Total number of observations | 585059 | 20128 | 89187 |
Number of reflections | 163400 | ||
<I/σ(I)> | 7.3 | 21.1 | 1.9 |
Completeness [%] | 99.9 | 99.5 | 100 |
Redundancy | 3.6 | 3.9 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 297 | 1.08 M K2HPO4, 0.49 M NaH2PO4 with 25 or 30% (v/v) glycerol |