1F6T
STRUCTURE OF THE NUCLEOSIDE DIPHOSPHATE KINASE/ALPHA-BORANO(RP)-TDP.MG COMPLEX
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IIC |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 70.359, 70.359, 153.792 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.920 |
| R-factor | 0.228 |
| Rwork | 0.228 |
| R-free | 0.27400 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 22.500 * |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | AMoRE |
| Refinement software | CNS (0.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | |
| High resolution limit [Å] | 1.920 | |
| Rmerge | 0.105 | 0.327 * |
| Number of reflections | 33469 | |
| Completeness [%] | 97.1 | |
| Redundancy | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 7.5 | pH 7.50 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | PEG550 mme | 20 (%) | |
| 2 | 1 | drop | Tris-HCl | 50 (mM) | |
| 3 | 1 | drop | 25 (mM) | ||
| 4 | 1 | drop | protein | 7.5 (mg/ml) | |
| 5 | 1 | drop | alpha-borano-TDP | 11 (mM) | |
| 6 | 1 | reservoir | PEG550 | 28 (%) |
