3WQ1
Structure of hyperthermophilic family 12 endocellulase from Pyrococcus furiosus in complex with cello-oligosaccharide
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 | 2011-10-19 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 0.9000 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.140, 118.420, 46.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 17.910 - 1.300 |
R-factor | 0.1133 |
Rwork | 0.112 |
R-free | 0.13910 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.024 |
RMSD bond angle | 2.391 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 18.000 | 17.905 | 1.370 |
High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
Rmerge | 0.059 | 0.351 | |
Rpim | 0.019 | 0.094 | |
Total number of observations | 22723 | 163721 | |
Number of reflections | 78763 | ||
<I/σ(I)> | 17.6 | 27.4 | 7.9 |
Completeness [%] | 98.4 | 78.4 | 98.3 |
Redundancy | 14.5 | 10.5 | 14.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 303 | 0.14M CHES, 0.5M potassium sodium tartrate, 0.1M lithium sulfate, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 303.0K |