8I5P
Crystal structure of TxGH116 D593A acid/base mutant from Thermoanaerobacterium xylanolyticum with cellobiose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-19 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 98.072, 100.504, 173.783 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.350 |
| R-factor | 0.1926 |
| Rwork | 0.190 |
| R-free | 0.24070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5bvu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.247 |
| 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] | 40.000 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.149 | 1.000 |
| Number of reflections | 72545 | 7146 |
| <I/σ(I)> | 13.9 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.5 | 7.5 |
| CC(1/2) | 0.750 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 288 | 0.24 M AMMONIUM SULFATE, 22% PEG 3350, 0.1 M MES, PH 5.5 |
