5PS3
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 110)
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 | 2014-08-28 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.028, 56.637, 102.071 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.170 - 1.930 |
R-factor | 0.2075 |
Rwork | 0.206 |
R-free | 0.23270 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.019 |
RMSD bond angle | 1.733 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.6) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.170 | 29.170 | 1.980 |
High resolution limit [Å] | 1.930 | 8.620 | 1.930 |
Rmerge | 0.096 | 0.024 | 3.597 |
Rmeas | 0.105 | 0.026 | 3.911 |
Rpim | 0.041 | 0.010 | 1.516 |
Total number of observations | 162304 | 2025 | 11624 |
Number of reflections | 25032 | ||
<I/σ(I)> | 16.2 | 57.7 | 1 |
Completeness [%] | 99.4 | 97.7 | 98.6 |
Redundancy | 6.5 | 6 | 6.5 |
CC(1/2) | 0.998 | 0.999 | 0.854 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |