5PQ5
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 42)
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 | 55.164, 56.236, 101.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.390 - 1.600 |
R-factor | 0.1874 |
Rwork | 0.186 |
R-free | 0.22260 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.022 |
RMSD bond angle | 1.936 |
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] | 21.390 | 21.390 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.093 | 0.034 | 0.707 |
Rmeas | 0.102 | 0.038 | 0.789 |
Rpim | 0.042 | 0.015 | 0.341 |
Total number of observations | 238738 | 9222 | 29143 |
Number of reflections | 41451 | ||
<I/σ(I)> | 10.6 | 26.2 | 2.5 |
Completeness [%] | 97.8 | 98.6 | 95.2 |
Redundancy | 5.8 | 6.3 | 5 |
CC(1/2) | 0.992 | 0.998 | 0.704 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |