2WPN
Structure of the oxidised, as-isolated NiFeSe hydrogenase from D. vulgaris Hildenborough
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-01-30 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.596, 91.223, 66.751 |
| Unit cell angles | 90.00, 101.73, 90.00 |
Refinement procedure
| Resolution | 65.360 - 2.040 |
| R-factor | 0.147 |
| Rwork | 0.144 |
| R-free | 0.20097 |
| Structure solution method | MAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.747 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | SHELXCD |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.780 | 2.090 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.070 | 0.220 |
| Number of reflections | 44609 | |
| <I/σ(I)> | 17.6 | 4.7 |
| Completeness [%] | 97.8 | 73.5 |
| Redundancy | 5.1 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 1.5 UL OF RESERVOIR SOLUTION CONTAINING 20% POLYETHYLENE GLYCOL (PEG) 1500, 0.1 M TRIS-HCL, PH 8.5 AND AN EQUAL VOLUME OF A SOLUTION COMPOSED OF 10 MG/ML OF PROTEIN IN 10 MM TRIS-HCL BUFFER AT PH 7.6 |
