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 |