1DFG
X-RAY STRUCTURE OF ESCHERICHIA COLI ENOYL REDUCTASE WITH BOUND NAD AND BENZO-DIAZABORINE
Experimental procedure
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 1995-12-21 |
| Detector | MARRESEARCH |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 80.600, 80.600, 325.300 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 2.500 |
| Rwork | 0.173 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | E. COLI ENR |
| RMSD bond length | 0.014 |
| RMSD bond angle | 16.463 * |
| Data reduction software | MOSFLM |
| Data scaling software | Agrovata |
| Phasing software | CCP4 |
| Refinement software | TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.700 | 2.610 |
| High resolution limit [Å] | 2.540 | 2.540 |
| Rmerge | 0.057 | 0.097 |
| Total number of observations | 45376 * | |
| Number of reflections | 20393 | |
| <I/σ(I)> | 9.7 | 7.2 |
| Completeness [%] | 95.2 | 63.6 |
| Redundancy | 2.2 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 6.5 * | 15% PEG 400, PH5.0 100MM ACETATE, 5MM NAD, 5MM 1,2-DIHYDRO-1-HYDROXY-2- (4-METHYLSULPHONYL)BENZO[E][1,2,3]DIAZABORINE |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 12 (mg/ml) | |
| 2 | 1 | drop | HEPES | 30 (mM) | |
| 3 | 1 | reservoir | ammonium sulfate | 66 (%sat) | |
| 4 | 1 | reservoir | Tris-HCl | 100 (mM) |
