5QOL
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000435a
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 | 2016-12-05 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.270, 60.970, 65.720 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.740 - 1.850 |
R-factor | 0.1864 |
Rwork | 0.184 |
R-free | 0.23270 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5mp0 |
RMSD bond length | 0.019 |
RMSD bond angle | 1.943 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.29) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.700 | 44.700 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.070 | 0.024 | 0.915 |
Rmeas | 0.076 | 0.026 | 0.991 |
Rpim | 0.030 | 0.011 | 0.378 |
Total number of observations | 111533 | 1351 | 8367 |
Number of reflections | 17148 | ||
<I/σ(I)> | 15.2 | 49.8 | 2.1 |
Completeness [%] | 99.9 | 99.7 | 100 |
Redundancy | 6.5 | 5.7 | 6.8 |
CC(1/2) | 0.999 | 1.000 | 0.749 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277 | 0.1 M acetate, pH 4.5, 5-25% PEG3350 |