6ZH0
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 | 73.529, 115.004, 120.849 |
| Unit cell angles | 90.00, 100.65, 90.00 |
Refinement procedure
| Resolution | 118.770 - 2.500 |
| R-factor | 0.2414 |
| Rwork | 0.239 |
| R-free | 0.28970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wuu |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.920 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 118.770 | 118.770 | 2.390 |
| High resolution limit [Å] | 2.270 | 7.180 | 2.270 |
| Rmerge | 0.130 | 0.025 | 1.928 |
| Rmeas | 0.154 | 0.030 | 2.267 |
| Rpim | 0.082 | 0.016 | 1.186 |
| Total number of observations | 316693 | 9958 | 47546 |
| Number of reflections | 90924 | 2942 | 13274 |
| <I/σ(I)> | 4.7 | 18.8 | 0.5 |
| Completeness [%] | 99.8 | 99.5 | 99.8 |
| Redundancy | 3.5 | 3.4 | 3.6 |
| CC(1/2) | 0.996 | 0.999 | 0.452 |
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). |
