5XF9
Crystal structure of NAD+-reducing [NiFe]-hydrogenase in the air-oxidized 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 | 2012-06-24 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.9000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 131.590, 190.090, 124.580 |
| Unit cell angles | 90.00, 109.44, 90.00 |
Refinement procedure
| Resolution | 95.040 - 2.580 |
| R-factor | 0.19957 |
| Rwork | 0.197 |
| R-free | 0.24446 |
| Structure solution method | SAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.149 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 95.040 | 2.720 |
| High resolution limit [Å] | 2.580 | 2.580 |
| Rmerge | 0.091 | 0.486 |
| Number of reflections | 90430 | 13176 |
| <I/σ(I)> | 7.4 | 2 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 3.5 |
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+ |
