7XRL
Diol dehydratase complexed with AdoMeCbl and 1,2-propanediol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL44XU |
Synchrotron site | SPring-8 |
Beamline | BL44XU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-11 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.9000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 73.718, 117.246, 201.550 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.720 - 1.750 |
R-factor | 0.1681 |
Rwork | 0.167 |
R-free | 0.20560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1iwb |
RMSD bond length | 0.006 |
RMSD bond angle | 1.036 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.000 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.129 | 0.701 |
Rmeas | 0.141 | 0.782 |
Number of reflections | 176732 | 8717 |
<I/σ(I)> | 15.5 | 2.32 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 5.97 | 5 |
CC(1/2) | 0.997 | 0.498 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 25% (w/v) PEG6000, 50 mM HEPES pH 8.0, 0.2 M ammonium sulfate |