1AC8
VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (3,4,5-TRIMETHYLTHIAZOLE)
Experimental procedure
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 290 |
Detector technology | AREA DETECTOR |
Collection date | 1996-06 |
Detector | SIEMENS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 108.000, 77.300, 51.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 7.000 - 2.100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1aa4 |
Data reduction software | XENGEN |
Data scaling software | XENGEN |
Refinement software | XTALVIEW |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 15.000 | 2.190 |
High resolution limit [Å] | 2.100 | 2.030 |
Rmerge | 0.073 | 0.190 |
Number of reflections | 23913 | |
<I/σ(I)> | 12.44 | 2.01 |
Completeness [%] | 87.0 | 61 |
Redundancy | 1.5 | 1.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, sitting drop * | 6 | 4 * | Wang, J.M. (1990) Biochemistry, 29, 7160. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 10 (mg/ml) | |
2 | 1 | drop | potassium phosphate | 0.10 (M) | |
3 | 1 | drop | MPD | 40 (%(w/v)) | |
4 | 1 | reservoir | MPD | 30 (%(w/v)) |