5XFA
Crystal structure of NAD+-reducing [NiFe]-hydrogenase in the H2-reduced state
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-21 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.9 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 132.750, 192.470, 130.820 |
| Unit cell angles | 90.00, 105.08, 90.00 |
Refinement procedure
| Resolution | 96.240 - 2.700 |
| R-factor | 0.19783 |
| Rwork | 0.195 |
| R-free | 0.24545 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xf9 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.370 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.240 | 2.850 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.098 | 0.470 |
| Number of reflections | 86103 | 12516 |
| <I/σ(I)> | 6.2 | 1.8 |
| Completeness [%] | 99.3 | 99 |
| Redundancy | 3.9 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.1 M Tris-HCl buffer (pH 8.5), 10% PEG 3350, 0.2 M magnesium chloride, 20 mM NAD |
