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 |