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 |
