1RRI
DHNA complex with 3-(5-amino-7-hydroxy-[1,2,3] triazolo [4,5-d]pyrimidin-2-yl)-benzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 60.947, 60.947, 123.689 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.050 - 2.000 |
| Rwork | 0.265 |
| R-free | 0.31600 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (98.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.050 | 2.130 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 6827 | |
| Completeness [%] | 82.7 | 78 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 289 | 0.2M Ammonium Acetate, 0.1M tri-sodium citrate pH 5.6, 30% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
