6TTB
Crystal structure of NAD-dependent formate dehydrogenase from Staphylococcus aureus in complex with NAD
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 | 2015-12-13 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.96770 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.290, 87.360, 117.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.700 - 2.700 |
| R-factor | 0.1862 |
| Rwork | 0.182 |
| R-free | 0.25720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3n7u |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.823 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 87.360 | 87.360 | 2.830 |
| High resolution limit [Å] | 2.700 | 8.950 | 2.700 |
| Rmerge | 0.215 | 0.046 | 0.736 |
| Rmeas | 0.249 | 0.053 | 0.856 |
| Rpim | 0.122 | 0.025 | 0.427 |
| Total number of observations | 80115 | 2578 | 10296 |
| Number of reflections | 19994 | 635 | 2628 |
| <I/σ(I)> | 5.9 | 13.2 | 2.2 |
| Completeness [%] | 98.9 | 99.4 | 99.4 |
| Redundancy | 4 | 4.1 | 3.9 |
| CC(1/2) | 0.965 | 0.997 | 0.466 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Sodium HEPES pH7.5, 1.4M sodium citrate tribasic dihydrate, 10% trehalose, 7mM NAD, 10 mM azide. |
