1QHE
ENERGETICS OF A HYDROGEN BOND (CHARGED AND NEUTRAL) AND OF A CATION-PI INTERACTION IN APOFLAVODOXIN
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 293 |
| Detector technology | IMAGE PLATE |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.560, 38.600, 62.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.000 |
| R-factor | 0.181 * |
| Rwork | 0.181 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ftg |
| RMSD bond length | 0.009 |
| RMSD bond angle | 25.790 * |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((ROTAVATA)) |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.851) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.097 * | 0.055 |
| Total number of observations | 47838 * | |
| Number of reflections | 8777 | |
| <I/σ(I)> | 6.1 | 3.1 |
| Completeness [%] | 95.1 * | 65.3 * |
| Redundancy | 4.6 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8 * | Genzor, C.G., (1996) Nat.Struct.Biol., 3, 329. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10-12 (mg/ml) | |
| 2 | 1 | drop | Tris-HCl | 50 (mM) | |
| 3 | 1 | reservoir | ammonium sulfate | 3.2 (M) | |
| 4 | 1 | reservoir | sodium potassium phosphate | 0.1 (M) |
