6P0R
Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9792 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 146.701, 63.388, 65.616 |
Unit cell angles | 90.00, 113.17, 90.00 |
Refinement procedure
Resolution | 50.010 - 2.400 |
R-factor | 0.2147 |
Rwork | 0.212 |
R-free | 0.26670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2r3a |
RMSD bond length | 0.011 |
RMSD bond angle | 1.080 |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.8.2) |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Rmerge | 0.140 | 0.070 | 0.778 |
Rmeas | 0.166 | 0.082 | 0.931 |
Rpim | 0.088 | 0.042 | 0.503 |
Total number of observations | 71065 | ||
Number of reflections | 21217 | 1125 | 1078 |
<I/σ(I)> | 6.9 | ||
Completeness [%] | 97.9 | 99.5 | 98.4 |
Redundancy | 3.3 | 3.6 | 3.2 |
CC(1/2) | 0.991 | 0.703 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20% PEG3350, 0.2M NH4Formate |