5Q3G
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 44)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Detector technology | PIXEL |
Collection date | 2016-09-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.040, 57.110, 115.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.840 - 1.290 |
R-factor | 0.1977 |
Rwork | 0.196 |
R-free | 0.22260 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.026 |
RMSD bond angle | 2.243 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.27) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.840 | 31.840 | 1.320 |
High resolution limit [Å] | 1.290 | 5.770 | 1.290 |
Rmerge | 0.060 | 0.043 | 1.296 |
Rmeas | 0.066 | 0.047 | 1.479 |
Rpim | 0.026 | 0.019 | 0.700 |
Total number of observations | 527141 | 6535 | 27092 |
Number of reflections | 86958 | ||
<I/σ(I)> | 13 | 40.6 | 1 |
Completeness [%] | 99.9 | 99.3 | 99.1 |
Redundancy | 6.1 | 5.9 | 4.3 |
CC(1/2) | 0.999 | 0.998 | 0.489 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |