7DKU
Crystal structure of TxGH116 E441A nucleophile mutant from Thermoanaerobacterium xylanolyticum with cellobiose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-08-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 177.259, 54.459, 83.154 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.630 - 1.600 |
| R-factor | 0.1568 |
| Rwork | 0.156 |
| R-free | 0.17970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5bvu |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.314 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 105220 | 9618 |
| <I/σ(I)> | 50.9 | |
| Completeness [%] | 98.2 | 91 |
| Redundancy | 6.7 | |
| CC(1/2) | 0.999 | 0.973 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 288 | 0.16 M AMMONIUM SULFATE, 22% PEG 3000, 0.1 M MES, PH 5.5 |
