4D5I
Hypocrea jecorina cellobiohydrolase Cel7A E212Q soaked with xylotriose.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-2 |
| Synchrotron site | MAX II |
| Beamline | I911-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-02 |
| Detector | MARRESEARCH MAR165 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 83.447, 83.094, 110.579 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.610 - 1.420 |
| R-factor | 0.1984 |
| Rwork | 0.197 |
| R-free | 0.23017 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cel |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.327 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.440 | 1.500 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.040 | 0.260 |
| Number of reflections | 70007 | |
| <I/σ(I)> | 24.3 | 8 |
| Completeness [%] | 97.4 | 91 |
| Redundancy | 6.9 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 0.1 M NA-MES (PH 6.0), 20% MONOMETHYL ETHER PEG 5000, 0.01 M COCL2, 12.5% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |
