3SME
Structure of PTP1B inactivated by H2O2/bicarbonate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-05-14 |
Detector | NOIR-1 |
Wavelength(s) | 1.000 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 88.000, 88.000, 104.000 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.000 - 1.700 |
R-factor | 0.1978 |
Rwork | 0.197 |
R-free | 0.20960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2f71 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.051 |
Data reduction software | d*TREK (9.9.9.1LDz) |
Data scaling software | d*TREK |
Phasing software | PHENIX (autoMR) |
Refinement software | PHENIX (1.7_650) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.210 | 44.210 | 1.760 |
High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
Rmerge | 0.063 | 0.041 | 0.579 |
Total number of observations | 58713 | 56467 | |
Number of reflections | 52290 | ||
<I/σ(I)> | 12.6 | 38.6 | 2.8 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 10.94 | 10.7 | 11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 11-18 % PEG3000, 0.1M HEPES pH 7.0-8.0, 0.2 M magnesium acetate, and 2 mM TCEP, VAPOR DIFFUSION, SITTING DROP, temperature 277K |