7GTS
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000604a
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 | 2016-09-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.852, 89.852, 106.384 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 62.810 - 1.800 |
R-factor | 0.2044 |
Rwork | 0.203 |
R-free | 0.23610 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.059 |
RMSD bond angle | 1.556 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 77.814 | 77.814 | 1.910 |
High resolution limit [Å] | 1.800 | 5.400 | 1.800 |
Rmerge | 0.049 | 0.021 | 0.967 |
Rmeas | 0.055 | 0.023 | 1.092 |
Total number of observations | 454294 | ||
Number of reflections | 88360 | 3300 | 14268 |
<I/σ(I)> | 17.02 | 63.23 | 1.29 |
Completeness [%] | 100.0 | 99.9 | 99.9 |
CC(1/2) | 0.999 | 0.999 | 0.522 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol |