3X2H
X-ray structure of PcCel45A N92D with cellopentaose at 95K.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2013-12-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.90 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.831, 57.334, 63.015 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.094 - 0.990 |
| R-factor | 0.1121 |
| Rwork | 0.112 |
| R-free | 0.12590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.535 |
| 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 | 1.010 |
| High resolution limit [Å] | 0.990 | 0.990 |
| Rmerge | 0.067 | 0.240 |
| Number of reflections | 93122 | |
| <I/σ(I)> | 89.9 | 7.6 |
| Completeness [%] | 96.8 | 91.1 |
| Redundancy | 12.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 60% 3-methyl-1,5-pentanediol, 50mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
