2HFK
Pikromycin thioesterase in complex with product 10-deoxymethynolide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-11-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 108.051, 131.076, 57.512 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.790 |
| R-factor | 0.19406 |
| Rwork | 0.192 |
| R-free | 0.22972 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB id: 1MNA |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.172 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.850 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Number of reflections | 73552 | |
| <I/σ(I)> | 23.16 | 2.3 |
| Completeness [%] | 94.4 | 68.1 |
| Redundancy | 6.6 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 296 | 1.4M Li2SO4, 80mM MgCl2, 100mM HEPES pH 7.6, 2mM DTT, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
