8UJY
Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-03-23 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97856 |
Spacegroup name | P 1 |
Unit cell lengths | 46.810, 47.680, 68.869 |
Unit cell angles | 88.04, 89.27, 74.66 |
Refinement procedure
Resolution | 28.658 - 2.010 |
Rwork | 0.188 |
R-free | 0.23220 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.532 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.658 | 2.060 |
High resolution limit [Å] | 2.010 | 2.010 |
Rmerge | 0.079 | 0.321 |
Rmeas | 0.112 | 0.460 |
Rpim | 0.079 | 0.321 |
Number of reflections | 34546 | 2725 |
<I/σ(I)> | 7 | 2.6 |
Completeness [%] | 90.4 | 95.7 |
Redundancy | 3.9 | 3.8 |
CC(1/2) | 0.996 | 0.885 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.1 M Bis-Tris pH 7.0, 0.2 M ammonium acetate, 25% PEG3350 |