1CWU
BRASSICA NAPUS ENOYL ACP REDUCTASE A138G MUTANT COMPLEXED WITH NAD+ AND THIENODIAZABORINE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 104.580, 104.580, 283.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.500 |
| Rwork | 0.211 |
| R-free | 0.31400 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.400 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.540 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.057 | 0.188 |
| Total number of observations | 90629 * | |
| Number of reflections | 25755 | |
| Completeness [%] | 93.0 | 93 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 290 | 4.5 M NACL AND 50 MM NA ACETATE, pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 17K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 7.5 (mg/ml) | |
| 2 | 1 | drop | NAD+ | 1.5 (mM) | |
| 3 | 1 | drop | thienodiazaborine | 0.75 (mM) | |
| 4 | 1 | drop | 2.25 (M) | ||
| 5 | 1 | drop | sodium acetate | 50 (mM) | |
| 6 | 1 | reservoir | 4.5 (M) | ||
| 7 | 1 | reservoir | sodium acetate | 50 (mM) |
