8DTE
Crystal Structure of a toluene tolerance periplasmic transport protein from Neisseria gonorrhoeae
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 | 2022-02-03 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9787 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 51.760, 51.760, 167.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.970 - 2.200 |
R-factor | 0.2033 |
Rwork | 0.200 |
R-free | 0.23710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | AlphaFold2 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.970 | 37.970 | 2.260 |
High resolution limit [Å] | 2.200 | 9.840 | 2.200 |
Rmerge | 0.055 | 0.019 | 0.544 |
Rmeas | 0.058 | 0.020 | 0.568 |
Total number of observations | 142146 | ||
Number of reflections | 12332 | 181 | 889 |
<I/σ(I)> | 30.87 | 79.44 | 5.28 |
Completeness [%] | 99.9 | 97.3 | 100 |
Redundancy | 11.527 | 8.26 | 11.821 |
CC(1/2) | 1.000 | 1.000 | 0.962 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | [Target: NegoA.18500.a.B2.PS38078 - 50mg/mL] [Barcode: 321600a1] [Pin: mnd9-2] [Crystallization: sparse screen - Morpheus A1 - 10% (w/v) PEG 20000, 20% (v/v) PEG MME 550, 0.03M of each divalent cation(0.3M Magnesium chloride, 0.3M Calcium chloride), 0.1M MES/imidazole pH 6.5, 14C, 0.2:0.2 drop ratio] [Cryo: direct] |