1RSD
DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Wavelength(s) | 1.54 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 60.900, 60.900, 123.400 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.560 - 2.500 |
Rwork | 0.280 |
R-free | 0.29300 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.018 |
RMSD bond angle | 1.600 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | X-PLOR |
Refinement software | CNX (2000) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 18.560 | 2.660 |
High resolution limit [Å] | 2.500 | 2.500 |
Number of reflections | 4170 | |
Completeness [%] | 97.1 | 98.4 |
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, 30% MPD, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K |