482D
RELEASE OF THE CYANO MOIETY IN THE CRYSTAL STRUCTURE OF N-CYANOMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN COMPLEXED WITH D(CGATCG)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR571 |
Temperature [K] | 277 |
Detector technology | IMAGE PLATE |
Collection date | 1999-06-15 |
Detector | MARRESEARCH |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 28.160, 28.160, 53.400 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 12.600 - 1.540 |
R-factor | 0.23 |
Rwork | 0.230 |
R-free | 0.28000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | SEE REMARK 1 REFERENCE 2 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.601 * |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | AMoRE |
Refinement software | X-PLOR |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 12.600 | 1.570 |
High resolution limit [Å] | 1.540 | 1.540 |
Rmerge | 0.046 | 0.158 |
Number of reflections | 3327 | |
<I/σ(I)> | 9.6 | 3.9 |
Completeness [%] | 95.5 | 92.3 |
Redundancy | 3.9 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 * | 4 * | CRYSTALS WERE OBTAINED FROM A SOLUTION THAT CONTAINED MPD, LICL, MGCL2, SODIUM CACODYLATE, COBALT HEXAMINE, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents
ID | crystal ID | solution ID | reagent name | concentration | details |
1 | 1 | 1 | MPD | ||
2 | 1 | 1 | LICL | ||
3 | 1 | 1 | MGCL2 | ||
4 | 1 | 1 | SODIUM CACODYLATE | ||
5 | 1 | 1 | [CO(NH3)6]CL3 | ||
6 | 1 | 2 | MPD |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | d(CGATCG) | 2.2 (mM) | |
2 | 1 | drop | drug | 3.3 (mM) | |
3 | 1 | drop | dimethylsulfoxide | 23 (%) | |
4 | 1 | drop | sodium cacodylate | 73 (mM) | |
5 | 1 | drop | 40 (mM) | ||
6 | 1 | drop | 20 (mM) | ||
7 | 1 | drop | cobalt hexamine | 20 (mM) | |
8 | 1 | drop | MPD | 10 (%(v/v)) | |
9 | 1 | reservoir | MPD | 35 (%(v/v)) |