5PW8
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 259)
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 | 56.267, 56.408, 101.464 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.010 - 2.080 |
R-factor | 0.2911 |
Rwork | 0.290 |
R-free | 0.32140 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.014 |
RMSD bond angle | 1.599 |
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] | 29.010 | 29.010 | 2.140 |
High resolution limit [Å] | 2.080 | 9.310 | 2.080 |
Rmerge | 0.234 | 0.025 | 3.160 |
Rmeas | 0.258 | 0.027 | 3.474 |
Rpim | 0.107 | 0.011 | 1.418 |
Total number of observations | 118339 | 1551 | 7974 |
Number of reflections | 19434 | ||
<I/σ(I)> | 11.6 | 55.7 | 1 |
Completeness [%] | 97.3 | 97 | 95.6 |
Redundancy | 6.1 | 5.9 | 5.8 |
CC(1/2) | 0.932 | 0.999 | 0.617 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |