7OOX
Crystal structure of PIM1 in complex with ARC-3126
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-07-25 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 65 |
Unit cell lengths | 94.804, 94.804, 80.399 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.400 - 1.970 |
R-factor | 0.1811 |
Rwork | 0.179 |
R-free | 0.22160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2j2i |
RMSD bond length | 0.014 |
RMSD bond angle | 1.454 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.400 | 47.400 | 2.040 |
High resolution limit [Å] | 1.970 | 7.630 | 1.970 |
Rmerge | 0.120 | 0.036 | 0.679 |
Rmeas | 0.150 | 0.041 | 0.857 |
Rpim | 0.066 | 0.018 | 0.381 |
Number of reflections | 29127 | 534 | 2853 |
<I/σ(I)> | 9.4 | 2 | |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 5 | 4.9 | 4.9 |
CC(1/2) | 0.995 | 0.999 | 0.759 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 1 M ammonium phosphate dibasic, 0.1 M acetate pH 4.5 |