6HSB
The crystal structure of type II Dehydroquinase from Acidithiobacillus caldus SM-1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-18 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.976270 |
Spacegroup name | F 41 3 2 |
Unit cell lengths | 188.458, 188.458, 188.458 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.720 - 1.950 |
R-factor | 0.1644 |
Rwork | 0.163 |
R-free | 0.19010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lwz |
RMSD bond length | 0.013 |
RMSD bond angle | 1.691 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.29) |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 94.230 | 94.230 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.066 | 0.020 | 2.098 |
Rmeas | 0.068 | 0.021 | 2.164 |
Rpim | 0.016 | 0.006 | 0.526 |
Number of reflections | 19607 | 313 | 1560 |
<I/σ(I)> | 22 | ||
Completeness [%] | 91.1 | 99.8 | 100 |
Redundancy | 16.8 | 13.3 | 16.8 |
CC(1/2) | 1.000 | 1.000 | 0.662 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 15% PEG 8000, 0.1M HEPES pH 7.5 |