5PEA
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 103)
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 | 2013-03-10 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 83.000, 96.796, 58.087 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.040 - 1.650 |
R-factor | 0.1935 |
Rwork | 0.192 |
R-free | 0.22130 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.027 |
RMSD bond angle | 2.129 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.29) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.040 | 29.040 | 1.670 |
High resolution limit [Å] | 1.650 | 8.860 | 1.650 |
Rmerge | 0.056 | 0.036 | 1.064 |
Rmeas | 0.061 | 0.039 | 1.198 |
Rpim | 0.024 | 0.015 | 0.537 |
Total number of observations | 184187 | 1315 | 5709 |
Number of reflections | 28528 | ||
<I/σ(I)> | 15.4 | 44.9 | 1.5 |
Completeness [%] | 99.2 | 97.6 | 87 |
Redundancy | 6.5 | 6.1 | 4.5 |
CC(1/2) | 0.998 | 0.997 | 0.692 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |