5F0A
CRYSTAL STRUCTURE OF PVX_084705 WITH BOUND 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine INHIBITOR
Replaces: 4WJCExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-26 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97945 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 192.172, 117.452, 67.699 |
Unit cell angles | 90.00, 94.55, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.600 |
R-factor | 0.21026 |
Rwork | 0.209 |
R-free | 0.24238 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4MYI |
RMSD bond length | 0.007 |
RMSD bond angle | 1.119 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.640 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.080 | 0.842 |
Number of reflections | 45908 | |
<I/σ(I)> | 9.2 | |
Completeness [%] | 99.0 | 99.3 |
Redundancy | 3.5 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 5% TACSIMATE, 0.1 M HEPES PH 7.0, 10% PEG 5000 MME, 16% SPERMIDINE |