5QIS
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102500
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 | 2017-06-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.421, 58.750, 50.099 |
Unit cell angles | 90.00, 116.36, 90.00 |
Refinement procedure
Resolution | 29.390 - 1.530 |
R-factor | 0.1402 |
Rwork | 0.138 |
R-free | 0.19030 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1tff |
RMSD bond length | 0.018 |
RMSD bond angle | 1.886 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.370 | 29.370 | 1.570 |
High resolution limit [Å] | 1.530 | 6.840 | 1.530 |
Rmerge | 0.048 | 0.014 | 0.657 |
Rmeas | 0.057 | 0.016 | 0.779 |
Rpim | 0.031 | 0.009 | 0.415 |
Total number of observations | 125561 | 1535 | 9280 |
Number of reflections | 37282 | ||
<I/σ(I)> | 14.5 | 67 | 1.7 |
Completeness [%] | 99.8 | 98.5 | 99 |
Redundancy | 3.4 | 3.5 | 3.4 |
CC(1/2) | 0.999 | 1.000 | 0.700 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 16% PEG4K, 0.1M HEPES pH 7.0, 8% 2-propanol, 5 mM DTT |