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 |