2HFJ
Pikromycin thioesterase with covalent pentaketide affinity label
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 | 2006-04-10 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97922 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 107.686, 131.063, 56.864 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.950 |
| R-factor | 0.20179 |
| Rwork | 0.200 |
| R-free | 0.24018 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.286 |
| 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 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 59323 | |
| <I/σ(I)> | 22.7 | 3.2 |
| Completeness [%] | 99.6 | 98.7 |
| Redundancy | 6.9 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 296 | 1.4M Li2SO4, 100mM HEPES pH 7.6, 80mM MgCl2, 2mM DTT, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
