4UXL
Structure of Human ROS1 Kinase Domain in Complex with PF-06463922
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 87 |
Detector technology | PIXEL |
Collection date | 2012-04-19 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 64 |
Unit cell lengths | 105.844, 105.844, 49.843 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 91.660 - 2.400 |
R-factor | 0.211 |
Rwork | 0.211 |
R-free | 0.28100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zbf |
RMSD bond length | 0.006 |
RMSD bond angle | 0.900 |
Data reduction software | autoPROC |
Data scaling software | SCALA |
Phasing software | CNX |
Refinement software | CNS (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 91.660 | 2.330 |
High resolution limit [Å] | 2.210 | 2.210 |
Rmerge | 0.040 | 0.420 |
Number of reflections | 15684 | |
<I/σ(I)> | 27 | 2.8 |
Completeness [%] | 97.1 | 62.1 |
Redundancy | 6.7 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 286 | CRYSTALS WERE OBTAINED BY THE HANGING DROP VAPOR DIFFUSION METHOD AT 13 DEGREES C BY MIXING 1.5 MICROLITERS OF SOLUTION CONTAINING A 1:3 MOLAR RATIO OF PHOSPHORYLATED ROS1 KD (12.2MG/ML) TO PF-06463922 AND 1.5 MICROLITERS OF RESERVOIR SOLUTION CONTAINING 25% (W/V) PEG 3350, 0.6M POTASSIUM THIOCYANATE AND 0.1M SODIUM CITRATE TRIBASIC DIHYDRATE, PH5.6. CRYSTALS WERE FLASH-FROZEN IN LIQUID NITROGEN AFTER TRANSFER TO 2 MICROLITERS OF RESERVOIR SOLUTION CONTAINING 25% (V/V) GLYCEROL AS A CRYOPROTECTANT. |