3WKI
Crystal structure of cellobiose 2-epimerase in complex with cellobiitol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
Synchrotron site | Photon Factory |
Beamline | AR-NW12A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-18 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.675, 87.216, 93.541 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.068 - 2.191 |
R-factor | 0.1639 |
Rwork | 0.161 |
R-free | 0.22390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wkf |
RMSD bond length | 0.007 |
RMSD bond angle | 1.078 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX ((AutoMR: 1.7.1_743)) |
Refinement software | PHENIX ((phenix.refine: dev_1389)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.310 |
High resolution limit [Å] | 2.190 | 2.190 |
Rmerge | 0.112 | 0.586 |
Number of reflections | 18054 | |
<I/σ(I)> | 14.6 | 3.8 |
Completeness [%] | 99.4 | 96.6 |
Redundancy | 7.1 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | 0.1M sodium acetate buffer pH 4.5, 1.0M ammonium hydrogen phosphate, VAPOR DIFFUSION, SITTING DROP, temperature 293K |