4DI8
CRYSTAL STRUCTURE OF THE D248A mutant of 2-PYRONE-4,6-DICARBOXYLIC ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS complexed with substrate at pH 8.5
Replaces: 4D95Experimental 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 | 2010-09-23 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.348, 52.131, 76.539 |
| Unit cell angles | 90.00, 93.73, 90.00 |
Refinement procedure
| Resolution | 19.800 - 1.810 |
| R-factor | 0.1582 |
| Rwork | 0.157 |
| R-free | 0.18680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.231 |
| 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 | 1.840 |
| High resolution limit [Å] | 1.810 | 4.910 | 1.810 |
| Rmerge | 0.073 | 0.040 | 0.332 |
| Number of reflections | 53516 | ||
| <I/σ(I)> | 10.2 | ||
| Completeness [%] | 99.8 | 99.6 | 98.7 |
| Redundancy | 3.6 | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 30% peg 4000, 0.1 M Tris HCl pH 8.5, 0.2 M Na-acetate, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
