6G5N
Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-09-02 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 127.879, 45.426, 83.477 |
Unit cell angles | 90.00, 102.14, 90.00 |
Refinement procedure
Resolution | 28.490 - 1.765 |
R-factor | 0.177 |
Rwork | 0.175 |
R-free | 0.22030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Internal |
RMSD bond length | 0.006 |
RMSD bond angle | 0.804 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.6) |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1682) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.490 | 1.810 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.065 | 0.667 |
Rmeas | 0.090 | 0.906 |
Rpim | 0.062 | 0.610 |
Number of reflections | 45288 | 3260 |
<I/σ(I)> | 11 | 1.5 |
Completeness [%] | 97.7 | 95.6 |
Redundancy | 3.4 | 3.5 |
CC(1/2) | 0.997 | 0.642 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.1 | 277.15 | 17-26% PEG20K, 0.1M MES pH 6.1, 2-4% ethylene glycol, 4 days |