6RTP
THE 3D STRUCTURE OF [NIFESE] HYDROGENASE G50T VaRIANT FROM DESULFOVIBRIO VULGARIS HILDENBOROUGH AT 1.10 ANGSTROM RESOLUTION
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-12-13 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.8856 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.138, 62.712, 110.240 |
| Unit cell angles | 90.00, 105.11, 90.00 |
Refinement procedure
| Resolution | 45.380 - 1.100 |
| R-factor | 0.1402 |
| Rwork | 0.139 |
| R-free | 0.15780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jsh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.337 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER (2.6.1) |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.380 | 45.380 | 1.120 |
| High resolution limit [Å] | 1.100 | 6.020 | 1.100 |
| Rmerge | 0.076 | 0.053 | 0.995 |
| Rmeas | 0.098 | 0.069 | 1.272 |
| Rpim | 0.061 | 0.043 | 0.785 |
| Total number of observations | 617436 | 4142 | 27637 |
| Number of reflections | 263501 | 1715 | 11972 |
| <I/σ(I)> | 6.1 | 19.4 | 1 |
| Completeness [%] | 93.3 | 94.8 | 85.7 |
| Redundancy | 2.3 | 2.4 | 2.3 |
| CC(1/2) | 0.994 | 0.989 | 0.328 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 20% PEG 1500 (w/v), 0.1 M Tris-HCl pH 7 |
