4DIA
CRYSTAL STRUCTURE OF THE D248N mutant of 2-PYRONE-4,6-DICARBOXYLIC ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS complexed with substrate at pH 4.6
Replaces: 4D9DExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-29 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.269, 54.058, 96.316 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.230 - 2.000 |
| R-factor | 0.1828 |
| Rwork | 0.180 |
| R-free | 0.22690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.381 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
| High resolution limit [Å] | 1.940 | 5.260 | 1.940 |
| Rmerge | 0.093 | 0.039 | 0.648 |
| Number of reflections | 20448 | ||
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 98.1 | 99.7 | 98 |
| Redundancy | 6.8 | 6.3 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | 30% peg4000, 0.1 M Na-acetate pH 4.6, 0.2 M ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
