8HCK
NMR fragment-based screening against the two PDZ do-mains of MDA-9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-21 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 49.353, 49.353, 75.254 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.587 - 2.000 |
R-factor | 0.2368 |
Rwork | 0.232 |
R-free | 0.26440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n99 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.879 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.590 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.056 | 0.535 |
Number of reflections | 7824 | 504 |
<I/σ(I)> | 37.3 | |
Completeness [%] | 99.9 | |
Redundancy | 19 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | e.g.Cobalt chlonde hexahydrate, MES monohydrate, Ammouium sulfate. |