7GSI
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000046b
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 | 89.509, 89.509, 106.208 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 62.610 - 1.710 |
R-factor | 0.1974 |
Rwork | 0.196 |
R-free | 0.22710 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.058 |
RMSD bond angle | 1.695 |
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] | 62.614 | 62.614 | 1.820 |
High resolution limit [Å] | 1.710 | 5.120 | 1.710 |
Rmerge | 0.063 | 0.035 | 0.957 |
Rmeas | 0.071 | 0.039 | 1.097 |
Total number of observations | 510491 | ||
Number of reflections | 102581 | 3840 | 16558 |
<I/σ(I)> | 12.19 | 39.86 | 1.06 |
Completeness [%] | 99.9 | 99.9 | 99.7 |
CC(1/2) | 0.998 | 0.997 | 0.512 |
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 |