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 |