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 |