5PVS
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 243)
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 | 55.147, 56.347, 101.701 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.270 - 1.550 |
R-factor | 0.1931 |
Rwork | 0.192 |
R-free | 0.22600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5amf |
RMSD bond length | 0.023 |
RMSD bond angle | 1.998 |
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] | 22.270 | 22.270 | 1.630 |
High resolution limit [Å] | 1.550 | 4.900 | 1.550 |
Rmerge | 0.070 | 0.035 | 0.563 |
Rmeas | 0.078 | 0.038 | 0.623 |
Rpim | 0.033 | 0.015 | 0.264 |
Total number of observations | 255539 | 9905 | 35771 |
Number of reflections | 46301 | ||
<I/σ(I)> | 12 | 33.8 | 2.8 |
Completeness [%] | 99.1 | 98.9 | 99.1 |
Redundancy | 5.5 | 6.1 | 5.4 |
CC(1/2) | 0.997 | 0.999 | 0.737 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |