3X2M
X-ray structure of PcCel45A with cellopentaose at 0.64 angstrom resolution.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-05-31 |
| Detector | ADSC QUANTUM 270 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.938, 57.554, 63.431 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.206 - 0.640 |
| R-factor | 0.1224 |
| Rwork | 0.122 |
| R-free | 0.12890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.307 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 0.650 |
| High resolution limit [Å] | 0.640 | 0.640 |
| Rmerge | 0.107 | 0.324 |
| Number of reflections | 313284 | |
| <I/σ(I)> | 62.3 | 2.2 |
| Completeness [%] | 91.1 | 68.4 |
| Redundancy | 10 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 293 | 60% 3-methyl-1,5-pentanediol, 50mM Tris-HCl, 5mM cellopentaose, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
