3F6E
Crystal structure of benzoylformate decarboxylase in complex with the pyridyl inhibitor 3-PKB
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 | 2008-06-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0332 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 81.090, 95.807, 137.324 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.310 - 1.340 |
| R-factor | 0.191 |
| Rwork | 0.190 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3f6b |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.017 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.390 |
| High resolution limit [Å] | 1.340 | 2.890 | 1.340 |
| Rmerge | 0.106 | 0.065 | 0.700 |
| Number of reflections | 98867 | ||
| <I/σ(I)> | 11.948 | ||
| Completeness [%] | 82.8 | 91.1 | 42.2 |
| Redundancy | 4.5 | 5.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 100 mM Tris-HCl pH 8.5, 150 mM CaCl2, 0.5% v/v MPD (2-methyl-2,4-pentanediol), 22% v/v PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
