3ALE
A type III polyketide synthase that produces diarylheptanoid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-01-08 |
Detector | RIGAKU RAXIS VII |
Wavelength(s) | 1.5814 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.700, 97.200, 126.200 |
Unit cell angles | 90.00, 103.70, 90.00 |
Refinement procedure
Resolution | 25.960 - 2.500 |
R-factor | 0.226 |
Rwork | 0.221 |
R-free | 0.27200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3a5q |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Number of reflections | 54813 | |
<I/σ(I)> | 21.7 | 5.2 |
Completeness [%] | 93.0 | 88.6 |
Redundancy | 3.3 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293 | 0.1M HEPES-NaOH, 1.995M ammonium sulfate, 3% dimethylsulfoxide, 2mM coenzyme A, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K |