2YR1
Crystal Structure of 3-dehydroquinate dehydratase from Geobacillus kaustophilus HTA426
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-01-31 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97901 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.309, 76.642, 86.571 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.234 |
| Rwork | 0.234 |
| R-free | 0.29200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qfe |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.490 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.055 | 0.141 |
| Number of reflections | 32320 | |
| <I/σ(I)> | 24 | 20.4 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 13.8 | 9.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | micro batch (by TERA) | 4.6 | 293 | 1M 1,6 hexanediol, 0.01M cobaltous chloride hexahydrate, 0.1M sodium acetate trihydrate, pH 4.6, micro batch (by TERA), temperature 293K |
