5PUN
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 201)
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 | 54.826, 56.364, 101.424 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.170 - 1.840 |
R-factor | 0.1984 |
Rwork | 0.196 |
R-free | 0.24450 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.017 |
RMSD bond angle | 1.689 |
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] | 22.170 | 22.170 | 1.990 |
High resolution limit [Å] | 1.840 | 4.870 | 1.840 |
Rmerge | 0.109 | 0.041 | 0.718 |
Rmeas | 0.120 | 0.045 | 0.789 |
Rpim | 0.050 | 0.018 | 0.322 |
Total number of observations | 154148 | 10050 | 32761 |
Number of reflections | 27374 | ||
<I/σ(I)> | 9.9 | 24.9 | 2.6 |
Completeness [%] | 98.1 | 99 | 99.5 |
Redundancy | 5.6 | 6.1 | 5.8 |
CC(1/2) | 0.997 | 0.998 | 0.615 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |