8DU1
Crystal Structure of NAD bound dTDP-glucose 4,6-dehydratase from Elizabethkingia anophelis
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 | 2022-07-14 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9787 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 66.740, 84.620, 130.870 |
Unit cell angles | 90.00, 101.18, 90.00 |
Refinement procedure
Resolution | 42.800 - 1.850 |
R-factor | 0.1562 |
Rwork | 0.155 |
R-free | 0.19480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | AlphaFold2 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20-4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.800 | 42.800 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.064 | 0.034 | 0.513 |
Rmeas | 0.071 | 0.038 | 0.580 |
Total number of observations | 658558 | ||
Number of reflections | 121703 | 1399 | 8911 |
<I/σ(I)> | 16.26 | 40.62 | 2.59 |
Completeness [%] | 99.8 | 97.4 | 99.2 |
Redundancy | 5.411 | 4.975 | 4.661 |
CC(1/2) | 0.999 | 0.999 | 0.837 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | [Target: ElanA.00085.a.B1.PS38380 - 21.5 mg/mL] [Barcode: 324703c1] [Pin: iyi1-8] [Crystallization: sparse screen - MCSG4 C1 - 0.1 M Bis-Tris Propane:HCl pH 7, 2 M Di-Ammonium Hydrogen Citrate, 14C, 0.2:0.2 drop ratio] [Cryo: 20% EG] |