2J5C
Rational conversion of substrate and product specificity in a monoterpene synthase. Structural insights into the molecular basis of rapid evolution.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX10.1 |
| Synchrotron site | SRS |
| Beamline | PX10.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-06-05 |
| Detector | MARRESEARCH |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 124.550, 171.150, 123.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.700 - 1.950 |
| R-factor | 0.218 |
| Rwork | 0.218 |
| R-free | 0.23500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n1b |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.200 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.060 | 0.300 |
| Number of reflections | 354544 | |
| <I/σ(I)> | 14.3 | 4.2 |
| Completeness [%] | 99.6 | 98.8 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | HANGING DROP METHOD OF VAPOUR DIFFUSION USING 100MM TRIS PH 8.0, 5MM BETA-MERCAPTOETHANOL, 1.0M SODIUM FORMATE, 10% PEG 4,000 |
