2W0D
Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.2 |
| Synchrotron site | SRS |
| Beamline | PX14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-07-11 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.160, 99.939, 79.423 |
| Unit cell angles | 90.00, 96.59, 90.00 |
Refinement procedure
| Resolution | 33.710 - 2.000 |
| R-factor | 0.18157 |
| Rwork | 0.179 |
| R-free | 0.23683 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN HOUSE COORDINATES |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.254 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.100 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.100 | 0.200 |
| Number of reflections | 38877 | |
| <I/σ(I)> | 5.8 | 3.7 |
| Completeness [%] | 97.4 | 87.1 |
| Redundancy | 4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 291 | 100 MM IMIDAZOLE,1.1-1.6 M SODIUM ACETATE, 1 MM 1,3-DIAMINO-PROPANE, PH 6.2, 291K |
