7MM1
PTP1B in complex with TCS401 by Native S-SAD at Room Temperature
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 295 |
Detector technology | PIXEL |
Collection date | 2019-07-17 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.892 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.341, 89.341, 105.740 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 77.370 - 1.850 |
R-factor | 0.1295 |
Rwork | 0.129 |
R-free | 0.13850 |
Structure solution method | SAD |
RMSD bond length | 0.010 |
RMSD bond angle | 1.074 |
Data reduction software | DIALS (3.2.0) |
Data scaling software | Aimless (0.7.4) |
Phasing software | AutoSol |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.370 | 1.916 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.138 | 1.748 |
Rmeas | 0.141 | |
Rpim | 0.026 | 0.493 |
Number of reflections | 79832 | 7532 |
<I/σ(I)> | 16.6 | 2.21 |
Completeness [%] | 99.0 | 93.15 |
Redundancy | 26.3 | 12.9 |
CC(1/2) | 0.999 | 0.675 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 100mM HEPES (pH 6.8 - 7.6), 250mM magnesium acetate, 11-15% PEG8000 (w/v), 10% glycerol (v/v), 6% ethanol (v/v), 0.1% BME (v/v). TCS401 was co-crystallized using a >5-fold molar excess. |