4I8N
CRYSTAL STRUCTURE of PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN INHIBITOR [(4-{(2S)-2-(1,3-BENZOXAZOL-2-YL)-2-[(4-FLUOROPHENYL)SULFAMOYL]ETHYL}PHENYL)AMINO](OXO)ACETIC ACID
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-08-18 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.546 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 87.890, 87.890, 103.680 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 27.740 - 2.500 |
R-factor | 0.18759 |
Rwork | 0.184 |
R-free | 0.24753 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.028 |
RMSD bond angle | 2.335 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0001) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.113 | 0.407 |
Number of reflections | 15530 | |
<I/σ(I)> | 10.3 | 2.5 |
Completeness [%] | 93.7 | 93.4 |
Redundancy | 2.5 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1M HEPES PH 7.5, 19% PEG4000 and 10 % v/v 2-propanol, VAPOR DIFFUSION, HANGING DROP, temperature 277K |