5Q6I
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 155)
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 | 2017-04-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.650, 56.950, 114.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.430 - 1.680 |
R-factor | 0.1822 |
Rwork | 0.180 |
R-free | 0.21770 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.019 |
RMSD bond angle | 1.901 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.430 | 40.430 | 1.720 |
High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
Rmerge | 0.072 | 0.035 | 1.566 |
Rmeas | 0.078 | 0.039 | 1.701 |
Rpim | 0.030 | 0.015 | 0.658 |
Total number of observations | 258091 | 3132 | 18612 |
Number of reflections | 39399 | ||
<I/σ(I)> | 13.2 | 47.3 | 1.2 |
Completeness [%] | 99.9 | 99.5 | 100 |
Redundancy | 6.6 | 6 | 6.5 |
CC(1/2) | 0.999 | 0.999 | 0.473 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |