1AOE
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QUINAZOLINE (GW345)
Experimental procedure
Source type | ROTATING ANODE |
Source details | ELLIOTT GX-21 |
Temperature [K] | 295 |
Detector technology | AREA DETECTOR |
Collection date | 1987-08-09 |
Detector | SIEMENS |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.910, 67.280, 38.490 |
Unit cell angles | 90.00, 93.07, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.600 |
Rwork | 0.155 |
Structure solution method | DIRECT REPLACEMENT |
Starting model (for MR) | CANDIDA ALBICANS DHFR (PDB ENTRY 1AI9) |
RMSD bond length | 0.020 |
RMSD bond angle | 0.031 |
Data reduction software | XENGEN |
Data scaling software | XENGEN |
Refinement software | PROFFT |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 1.700 | |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.046 * | 0.235 * |
Total number of observations | 139612 * | |
Number of reflections | 45668 | |
<I/σ(I)> | 3.06 | |
Completeness [%] | 91.7 | 53 |
Redundancy | 3.06 | 1.59 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 6.5 | 4 * | A THREE-FOLD EXCESS OF GW345 AND THREE-FOLD EXCESS OF NADPH WAS ADDED TO THE C. ALBICANS DHFR SOLUTION AND LET STAND 277K OVERNIGHT. 17-20 MG/ML C. ALBICANS DHFR IN 50 UM GW345, 50 UM NADPH, 20 MM KMES, 1 MM DTT, PH 6.5 WAS MIXED WITH AN EQUAL PART OF 26 - 34% PEG-3350, THE RESERVOIR SOLUTION. |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 17-20 (mg/ml) | |
2 | 1 | reservoir | PEG3350 | 26-34 (%) |