5PV0
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 214)
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 | 55.508, 56.605, 101.604 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.470 - 1.760 |
R-factor | 0.2125 |
Rwork | 0.210 |
R-free | 0.25480 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.019 |
RMSD bond angle | 1.804 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 21.470 | 21.470 | 1.880 |
High resolution limit [Å] | 1.760 | 4.980 | 1.760 |
Rmerge | 0.307 | 0.070 | 3.384 |
Rmeas | 0.340 | 0.076 | 3.714 |
Rpim | 0.143 | 0.030 | 1.510 |
Total number of observations | 184309 | 9807 | 35157 |
Number of reflections | 32327 | ||
<I/σ(I)> | 9.3 | 21.6 | 2.8 |
Completeness [%] | 99.6 | 98.7 | 99.9 |
Redundancy | 5.7 | 6.3 | 6.1 |
CC(1/2) | 0.979 | 0.997 | 0.141 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |