1UWG
Molecular Mechanism of Enantioselective Proton Transfer to Carbon in Catalytic Antibody 14D9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2001-03-15 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.470, 97.920, 70.880 |
| Unit cell angles | 90.00, 99.28, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.790 |
| R-factor | 0.207 |
| Rwork | 0.204 |
| R-free | 0.28000 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1d5i |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.259 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.850 |
| High resolution limit [Å] | 2.790 | 2.790 |
| Rmerge | 0.137 * | 0.375 * |
| Total number of observations | 85877 * | |
| Number of reflections | 22991 | |
| <I/σ(I)> | 0.375 | 3.2 |
| Completeness [%] | 99.4 | 97.2 * |
| Redundancy | 3.7 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8.5 | 45% MPD, 0.1 M TRIS, PH 8.5, 0.2 M AMMONIUM DIHYDROGEN PHOSPHATE,0.1M NAI |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | MPD | 45 (%(v/v)) | |
| 2 | 1 | reservoir | mono ammonium dihydrogen phosphate | 0.2 (M) | |
| 3 | 1 | reservoir | Tris-HCl | 0.1 (M) | pH8.5 |
| 4 | 1 | drop | Fab | 16 (mg/ml) | |
| 5 | 1 | drop | 5 (mM) | ||
| 6 | 1 | drop | hapten 1a | 0.6 (mM) |
