3O2V
Crystal structure of 1E9 PheL89Ser/LeuH47Trp/MetH100bPhe, an engineered Diels-Alderase Fab with modified specificity and catalytic activity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Collection date | 2005-07-06 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 128.730, 128.730, 92.342 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.300 |
| R-factor | 0.19362 |
| Rwork | 0.192 |
| R-free | 0.21920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2o5x |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.816 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 39314 | |
| <I/σ(I)> | 20.5 | 2.4 |
| Completeness [%] | 99.4 | 99.7 |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1.75M ammoniumsulfate, 0.15M sodiumcitrate, 0.01% PEG20000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
