5QE4
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000514a
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 | 90.041, 90.041, 106.725 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 62.962 - 1.852 |
R-factor | 0.1869 |
Rwork | 0.186 |
R-free | 0.21610 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.025 |
RMSD bond angle | 2.116 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 77.978 | 77.978 | 1.960 |
High resolution limit [Å] | 1.850 | 5.540 | 1.850 |
Rmerge | 0.101 | 0.040 | 1.100 |
Rmeas | 0.113 | 0.045 | 1.232 |
Total number of observations | 420632 | ||
Number of reflections | 82084 | 3084 | 13019 |
<I/σ(I)> | 10.33 | 35.35 | 1.04 |
Completeness [%] | 99.6 | 100 | 97.5 |
CC(1/2) | 0.997 | 0.997 | 0.545 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 277 | well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol |