1CCL
PROBING THE STRENGTH AND CHARACTER OF AN ASP-HIS-X HYDROGEN BOND BY INTRODUCING BURIED CHARGES
Experimental procedure
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 290 |
Detector technology | AREA DETECTOR |
Collection date | 1995-06 |
Detector | SIEMENS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 103.400, 73.200, 44.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 5.000 - 2.000 |
R-factor | 0.184 |
Rwork | 0.184 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cca |
Data reduction software | XENGEN |
Data scaling software | XENGEN |
Phasing software | X-PLOR (3.1) |
Refinement software | XTALVIEW |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 2.060 | |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.050 | |
Number of reflections | 19991 | |
<I/σ(I)> | 27.4 | 2 |
Completeness [%] | 82.0 | 78.4 |
Redundancy | 1.8 | 1.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | dialaysis | DIALYSIS AGAINST DISTILLED WATER, dialaysis |