4UPE
Structure of the unready Ni-A state of the S499C mutant of D. fructosovorans NiFe-hydrogenase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-09-09 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.430, 98.960, 184.950 |
| Unit cell angles | 90.00, 91.19, 90.00 |
Refinement procedure
| Resolution | 29.830 - 1.800 |
| R-factor | 0.15284 |
| Rwork | 0.151 |
| R-free | 0.18977 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yqw |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.453 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.830 | 1.920 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.119 | 0.479 |
| Number of reflections | 209473 | |
| <I/σ(I)> | 6.14 | 1.74 |
| Completeness [%] | 96.2 | 82.2 |
| Redundancy | 4.21 | 3.11 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.2 | 298 | VAPOR DIFFUSION, UNDER AIR, 298 K, PEG 6000, MES, TRIS/HCL, PH 6.2 |
