5PBV
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 16)
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 | 83.940, 97.246, 58.503 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.250 - 1.740 |
R-factor | 0.2 |
Rwork | 0.199 |
R-free | 0.22710 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3g0l |
RMSD bond length | 0.025 |
RMSD bond angle | 2.092 |
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] | 29.250 | 29.250 | 1.780 |
High resolution limit [Å] | 1.740 | 9.060 | 1.740 |
Rmerge | 0.105 | 0.043 | 0.894 |
Rmeas | 0.115 | 0.047 | 1.062 |
Rpim | 0.046 | 0.018 | 0.555 |
Total number of observations | 148887 | 1247 | 2508 |
Number of reflections | 24199 | ||
<I/σ(I)> | 9.6 | 26.4 | 0.9 |
Completeness [%] | 97.6 | 97.5 | 61.1 |
Redundancy | 6.2 | 6 | 3.1 |
CC(1/2) | 0.997 | 0.999 | 0.681 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |