6O5J
Crystal Structure of DAD2 bound to quinazolinone derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-02-25 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 |
Unit cell lengths | 36.630, 56.830, 68.800 |
Unit cell angles | 95.69, 94.59, 108.74 |
Refinement procedure
Resolution | 29.370 - 1.630 |
R-factor | 0.1457 |
Rwork | 0.144 |
R-free | 0.18180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dnp |
RMSD bond length | 0.016 |
RMSD bond angle | 1.947 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.17) |
Phasing software | PHASER (2.5.7) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.300 | 31.300 | 1.660 |
High resolution limit [Å] | 1.630 | 8.930 | 1.630 |
Rmerge | 0.080 | 0.035 | 0.609 |
Rmeas | 0.092 | 0.042 | 0.705 |
Rpim | 0.047 | 0.022 | 0.354 |
Number of reflections | 62194 | 373 | 3033 |
<I/σ(I)> | 11.8 | ||
Completeness [%] | 96.0 | 93.5 | 94.6 |
Redundancy | 3.9 | 3.5 | 3.9 |
CC(1/2) | 0.998 | 0.996 | 0.757 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.5 | 291 | 0.1M Tris/Acetate, 0.2M MgCl2, 31% PEG 3350 |