5PEZ
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 128)
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 | 82.847, 97.058, 58.169 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.080 - 1.700 |
R-factor | 0.1904 |
Rwork | 0.189 |
R-free | 0.22050 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.025 |
RMSD bond angle | 2.035 |
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] | 29.080 | 29.080 | 1.730 |
High resolution limit [Å] | 1.700 | 8.830 | 1.700 |
Rmerge | 0.053 | 0.027 | 1.101 |
Rmeas | 0.057 | 0.030 | 1.215 |
Rpim | 0.022 | 0.012 | 0.502 |
Total number of observations | 168942 | 1351 | 6753 |
Number of reflections | 26017 | ||
<I/σ(I)> | 17.2 | 55.9 | 1.5 |
Completeness [%] | 99.3 | 97.6 | 87.7 |
Redundancy | 6.5 | 6.2 | 5.4 |
CC(1/2) | 0.999 | 0.999 | 0.752 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |