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) |