1HJG
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 | 1999-05-11 |
Detector | ADSC QUANTUM 4 |
Spacegroup name | H 3 |
Unit cell lengths | 107.100, 107.100, 70.858 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.400 - 1.500 |
R-factor | 0.225 |
Rwork | 0.225 |
R-free | 0.24100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rxg |
RMSD bond length | 0.023 |
RMSD bond angle | 22.900 * |
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 | 1.510 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.057 | 0.542 |
Total number of observations | 175826 * | |
Number of reflections | 38283 | |
<I/σ(I)> | 6.86 | 1.4 |
Completeness [%] | 88.8 | 90.9 |
Redundancy | 2.9 | 2.4 |
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, 3% (W/V) GLYCEROL, 5 MM 2-OXO-3-METHYLBUTANOATE, 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-3-methylpentanoate | 5 (mM) |