6WNH
Menin bound to inhibitor M-808
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-07-31 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9787 |
Spacegroup name | I 41 |
Unit cell lengths | 153.549, 153.549, 81.283 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.560 - 2.100 |
R-factor | 0.193 |
Rwork | 0.191 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u84 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.000 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | BUSTER (2.10.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.102 | 2.550 |
Rmeas | 0.110 | 2.864 |
Rpim | 0.042 | 1.274 |
Number of reflections | 55230 | 2722 |
<I/σ(I)> | 5.9 | |
Completeness [%] | 99.9 | 99 |
Redundancy | 6.9 | 4.9 |
CC(1/2) | 0.241 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 277 | 1.96 M NaCl, 89 mM Bis-Tris pH 6.8, 0.178 M MgCl2 and 10.7 mM Pr Acetate |