4UE3
The Mechanism of Hydrogen Activation by NiFe-hydrogenases and the Importance of the active site Arginine
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 93.521, 97.405, 183.229 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.750 - 1.400 |
| Rwork | 0.140 |
| R-free | 0.16020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3usc |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.091 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.750 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.130 | 1.350 |
| Number of reflections | 317004 | 12063 |
| <I/σ(I)> | 13.1 | 1.7 |
| Completeness [%] | 97.0 | 75.3 |
| Redundancy | 13.1 | 10.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 100 mM Bis tris pH 5.5-5.9, 150 mM NaCl 200 mM Li2SO4 19-21% PEG 3350 |
