3UXK
P. putida mandelate racemase co-crystallized with the intermediate analogue benzohydroxamate
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 | 2010-10-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.978 |
Spacegroup name | I 4 |
Unit cell lengths | 148.309, 148.309, 169.552 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.201 |
R-factor | 0.16332 |
Rwork | 0.162 |
R-free | 0.19325 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2mnr |
RMSD bond length | 0.014 |
RMSD bond angle | 1.355 |
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 | 0.105 | 0.253 |
Number of reflections | 92311 | |
<I/σ(I)> | 28 | 8.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.6 | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 14% (w/v) PEG1500, 200mM glycine, 50mM NaI, 100mM Triethanolamine pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |