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). |