3UXL
P. putida mandelate racemase co-crystallized with the intermediate analogue cupferron
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | I 4 |
| Unit cell lengths | 148.256, 148.256, 175.388 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.201 |
| R-factor | 0.18386 |
| Rwork | 0.182 |
| R-free | 0.22688 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2mnr |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.641 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.085 | 0.317 |
| Number of reflections | 95130 | |
| <I/σ(I)> | 17.5 | 3.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.2 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9.3 | 298 | 20% (w/v) PEG1500, 120mM glycine, 50mM NaI, 100mM Bis-tris propane pH 9.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
