1HJF
Alteration of the co-substrate selectivity of deacetoxycephalosporin C synthase: The role of arginine-258
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1999-07-10 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | H 3 |
| Unit cell lengths | 106.933, 106.933, 70.819 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.380 - 1.600 |
| R-factor | 0.241 |
| Rwork | 0.241 |
| R-free | 0.26900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rxg |
| RMSD bond length | 0.013 |
| RMSD bond angle | 22.600 * |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CNS |
| Refinement software | CNS (0.9) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.070 | 0.728 |
| Total number of observations | 122299 * | |
| Number of reflections | 32966 | |
| <I/σ(I)> | 7.5 | 1 |
| Completeness [%] | 95.7 | 97.5 * |
| Redundancy | 3.3 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 14 * | HANGING DROP AT 20 DEGREES C. 100 MM HEPES-NAOH, PH 7.0, 6% (W/V) GLYCEROL, 5 MM 2-OXO-4-METHYLPENTANOATE, 1.5-1.7 M AMMONIUM SULPHATE CRYSTALS SOAKED IN 5 MM IRON(II) SULPHATE IN MOTHER LIQUOR UNDER ANAEROBIC CONDITIONS BEFORE DATA COLLECTION. |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | NaOH/HEPES | 100 (mM) | |
| 2 | 1 | reservoir | ammonium sulfate | 1.5-1.7 (M) | |
| 3 | 1 | reservoir | glycerol | 3-6 (%(w/v)) | |
| 4 | 1 | reservoir | 2-oxo-glutarate | 5 (mM) | |
| 5 | 1 | reservoir | 2-oxo-4-methylpentanoate | 5 (mM) |
