5VO1
DLK in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-05 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.977408 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.284, 39.823, 61.702 |
Unit cell angles | 90.00, 105.30, 90.00 |
Refinement procedure
Resolution | 47.170 - 2.450 |
R-factor | 0.1703 |
Rwork | 0.166 |
R-free | 0.24300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cen |
RMSD bond length | 0.009 |
RMSD bond angle | 1.030 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.174 | 47.174 | 2.580 |
High resolution limit [Å] | 2.446 | 7.730 | 2.450 |
Rmerge | 0.018 | 0.376 | |
Rmeas | 0.123 | 0.025 | 0.511 |
Rpim | 0.064 | 0.013 | 0.264 |
Number of reflections | 10145 | ||
<I/σ(I)> | 12.2 | 39.1 | 2.1 |
Completeness [%] | 99.8 | 99.6 | 100 |
Redundancy | 3.6 | 3.4 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 293 | 20% PEG 3350, 0.2 M Mg Acetate, 0.1 M Hepes pH 7.7 |