4HNC
P. putida C92S/K166C/C264S mandelate racemase co-crystallized with benzilic acid
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 | 2011-08-21 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 148.464, 148.464, 169.987 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.889 |
| R-factor | 0.17148 |
| Rwork | 0.170 |
| R-free | 0.19796 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2mnr |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.460 |
| 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 | 1.920 |
| High resolution limit [Å] | 1.889 | 1.889 |
| Rmerge | 0.076 | 0.400 |
| Number of reflections | 75062 | |
| <I/σ(I)> | 21.5 | 3.4 |
| Completeness [%] | 99.5 | 98.9 |
| Redundancy | 7.6 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 15% (w/v) PEG1500, 150 mM glycine, 50 mM NaCl, 100 mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
