7MQX
P. putida mandelate racemase forms an oxobenzoxaborole adduct with 2-formylphenylboronic 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 | 2019-08-06 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.12709 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 225.483, 149.430, 149.523 |
| Unit cell angles | 90.00, 129.34, 90.00 |
Refinement procedure
| Resolution | 40.606 - 1.914 |
| R-factor | 0.1886 |
| Rwork | 0.187 |
| R-free | 0.21470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uxk |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 113.470 | 1.947 |
| High resolution limit [Å] | 1.910 | 1.914 |
| Rmerge | 0.187 | 1.012 |
| Rmeas | 0.203 | 1.099 |
| Rpim | 0.078 | 0.420 |
| Number of reflections | 291736 | 14397 |
| <I/σ(I)> | 7.9 | 2.1 |
| Completeness [%] | 99.3 | 98.4 |
| Redundancy | 6.8 | 6.7 |
| CC(1/2) | 0.990 | 0.721 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | Reservoir solution: PEG 3350 (3% w/v), Bis-Tris Propane (50 mM) Protein solution:P. putida mandelate racemase (6 mg/mL), 2-formylphenylboronic acid (1.0 mM), MgCl2 (3.3 mM), and Na+-HEPES buffer (50 mM, pH 7.5) The protein solution and reservoir solution were mixed in a 1:1 ratio to a final volume of 10 microliters |
