7OZX
Structure of human galactokinase 1 bound with azepan-1-yl(2,6-difluorophenyl)methanone
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 | 73.456, 114.499, 120.822 |
| Unit cell angles | 90.00, 100.57, 90.00 |
Refinement procedure
| Resolution | 82.570 - 2.300 |
| R-factor | 0.2107 |
| Rwork | 0.208 |
| R-free | 0.25770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6q3x |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.599 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 114.500 | 114.500 | 2.150 |
| High resolution limit [Å] | 2.110 | 11.560 | 2.110 |
| Rmerge | 0.092 | 0.038 | 0.865 |
| Rmeas | 0.109 | 0.047 | 1.054 |
| Rpim | 0.059 | 0.027 | 0.595 |
| Total number of observations | 376495 | 2573 | 16747 |
| Number of reflections | 112716 | 730 | 5542 |
| <I/σ(I)> | 6.2 | 21.6 | 0.9 |
| Completeness [%] | 99.8 | 99.3 | 99.8 |
| Redundancy | 3.3 | 3.5 | 3 |
| CC(1/2) | 0.989 | 0.900 | 0.620 |
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). |
