4FP1
P. putida mandelate racemase co-crystallized with 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl) propionic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-06-10 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.12706 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 148.870, 148.870, 169.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.680 |
| R-factor | 0.17065 |
| Rwork | 0.169 |
| R-free | 0.19310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2mnr |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.553 |
| 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 | 1.710 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.077 | 0.398 |
| Number of reflections | 107280 | |
| <I/σ(I)> | 24.2 | 4.5 |
| Completeness [%] | 99.9 | 99.3 |
| Redundancy | 7.5 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 20% (w/v) PEG1500, 120mM glycine, 70mM KNO3, 100mM Tris-HCl pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
