6ZGV
Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide
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 | 73.560, 114.460, 121.010 |
| Unit cell angles | 90.00, 100.39, 90.00 |
Refinement procedure
| Resolution | 72.460 - 2.300 |
| R-factor | 0.2088 |
| Rwork | 0.207 |
| R-free | 0.24580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wuu |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.746 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 72.460 | 72.350 | 2.200 |
| High resolution limit [Å] | 2.140 | 9.570 | 2.140 |
| Rmerge | 0.088 | 0.033 | 0.925 |
| Rmeas | 0.104 | 0.039 | 1.107 |
| Rpim | 0.056 | 0.020 | 0.602 |
| Total number of observations | 4508 | 26134 | |
| Number of reflections | 107619 | 1238 | 7933 |
| <I/σ(I)> | 8.6 | 27 | 1.5 |
| Completeness [%] | 99.2 | 98.2 | 99.1 |
| Redundancy | 3.4 | 3.6 | 3.3 |
| CC(1/2) | 0.996 | 0.997 | 0.672 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 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). |
