6Q3W
Structure of human galactokinase 1 bound with Ethyl 1-(2-pyrazinyl)-4-piperidinecarboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 73.262, 114.807, 120.818 |
| Unit cell angles | 90.00, 100.49, 90.00 |
Refinement procedure
| Resolution | 82.556 - 1.962 |
| R-factor | 0.2328 |
| Rwork | 0.232 |
| R-free | 0.25470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wuu |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.911 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 82.560 | 82.560 | 2.070 |
| High resolution limit [Å] | 1.960 | 6.200 | 1.960 |
| Rmerge | 0.117 | 0.033 | 1.610 |
| Rmeas | 0.140 | 0.040 | 1.910 |
| Rpim | 0.075 | 0.022 | 1.018 |
| Total number of observations | 472410 | 14867 | 70129 |
| Number of reflections | 139659 | 4523 | 20366 |
| <I/σ(I)> | 7.2 | 22.7 | 0.9 |
| Completeness [%] | 99.5 | 99.2 | 99.7 |
| Redundancy | 3.4 | 3.3 | 3.4 |
| CC(1/2) | 0.996 | 0.998 | 0.445 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M MOPS/sodium HEPES pH 7.0-7.5, 40-50 % Morpheus Precipitant Mix 4 (50% mix = 12.5% MPD, 12.5% PEG1000, 12.5% PEG3350), 0.1 M Morpheus Carboxylic acids mix (0.02M each of:sodium formate, ammonium acetate, sodium citrate tribasic dehydrate, sodium potassium tartrate tetrahydrate and sodium oxamate). |
