6VIM
P. putida mandelate racemase co-crystallized with phenylboronic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-04-06 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97856 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 228.988, 150.356, 150.275 |
Unit cell angles | 90.00, 129.25, 90.00 |
Refinement procedure
Resolution | 116.370 - 2.000 |
R-factor | 0.1602 |
Rwork | 0.158 |
R-free | 0.19830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uxk |
RMSD bond length | 0.006 |
RMSD bond angle | 0.757 |
Data reduction software | autoPROC |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 116.570 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.116 | 0.597 |
Number of reflections | 262707 | 26100 |
<I/σ(I)> | 9.2 | 2.3 |
Completeness [%] | 99.7 | 99.5 |
Redundancy | 3.8 | 3.8 |
CC(1/2) | 0.995 | 0.782 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | The reservoir solution consisted of PEG 4000 (10% w/v) and Bis-Tris Propane (BTP; 50 mM, pH 7.0). The protein solution consisted of 6 mg/mL P. putida MR, 1.0 mM phenylboronic acid, 3.3 mM MgCl2, and 50 mM HEPES buffer (pH 7.5). The protein solution and reservoir solution were mixed in a 1:1 ratio to a final volume of 10 uL |