5PEQ
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 119)
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 | 82.811, 96.784, 57.938 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.970 - 1.750 |
R-factor | 0.1876 |
Rwork | 0.186 |
R-free | 0.21480 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.026 |
RMSD bond angle | 2.066 |
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] | 28.970 | 28.970 | 1.780 |
High resolution limit [Å] | 1.750 | 9.080 | 1.750 |
Rmerge | 0.058 | 0.027 | 0.947 |
Rmeas | 0.063 | 0.029 | 1.052 |
Rpim | 0.025 | 0.011 | 0.443 |
Total number of observations | 152826 | 1228 | 5017 |
Number of reflections | 23647 | ||
<I/σ(I)> | 15.8 | 48 | 1.5 |
Completeness [%] | 98.8 | 97.2 | 81 |
Redundancy | 6.5 | 6.1 | 4.8 |
CC(1/2) | 0.999 | 0.999 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |