2F99
Crystal structure of the polyketide cyclase AknH with bound substrate and product analogue: implications for catalytic mechanism and product stereoselectivity.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-09-13 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.934 |
| Spacegroup name | H 3 |
| Unit cell lengths | 151.740, 151.740, 108.868 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 84.520 - 1.900 |
| R-factor | 0.18644 |
| Rwork | 0.185 |
| R-free | 0.20679 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2f98 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.190 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.520 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 73655 | |
| <I/σ(I)> | 24.4 | |
| Completeness [%] | 100.0 | 98.5 |
| Redundancy | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 2.0M ammonium Chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
