3FSJ
Crystal structure of benzoylformate decarboxylase in complex with the inhibitor MBP
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 | 2006-11-13 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0332 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 81.484, 95.354, 137.139 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.980 - 1.370 |
| R-factor | 0.161 |
| Rwork | 0.159 |
| R-free | 0.17100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bfd |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.214 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.410 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Rmerge | 0.040 | 0.270 |
| Number of reflections | 111618 | |
| <I/σ(I)> | 41.7 | 7.9 |
| Redundancy | 7.5 | 7.3 |
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 |
