6GIM
Structure of the DNA duplex d(AAATTT)2 with [N-(3-chloro-4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)-4-((4,5-dihydro-1H-imidazol-2- yl)amino)benzamide] - (drug JNI18)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9791 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 22.630, 40.470, 72.255 |
Unit cell angles | 90.00, 93.91, 90.00 |
Refinement procedure
Resolution | 36.040 - 1.430 |
R-factor | 0.14585 |
Rwork | 0.143 |
R-free | 0.19286 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Idealised DNA model from TURBO |
RMSD bond length | 0.012 |
RMSD bond angle | 1.937 |
Data reduction software | iMOSFLM (7.2.2) |
Data scaling software | Aimless (0.6.3) |
Phasing software | MOLREP (11.4.05) |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.040 | 7.810 |
High resolution limit [Å] | 1.430 | 1.430 |
Rmerge | 0.073 | 0.581 |
Rmeas | 0.081 | 0.642 |
Rpim | 0.033 | 0.376 |
Number of reflections | 12256 | 602 |
<I/σ(I)> | 2.79 | 3.1 |
Completeness [%] | 99.5 | 99.7 |
Redundancy | 4 | |
CC(1/2) | 0.995 | 0.858 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 10 mM magnesium acetate, 0.1 mM spermine, 5% 2-methyl-2,4-pentanediol (MPD); equilibrated against 20% MPD reservoir |