3A8I
Crystal Structure of ET-EHred-5-CH3-THF complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL44XU |
Synchrotron site | SPring-8 |
Beamline | BL44XU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-04-15 |
Detector | Bruker DIP-6040 |
Wavelength(s) | 0.9000 |
Spacegroup name | P 1 |
Unit cell lengths | 53.985, 88.928, 97.993 |
Unit cell angles | 91.53, 102.47, 89.59 |
Refinement procedure
Resolution | 29.770 - 1.990 |
R-factor | 0.18513 |
Rwork | 0.182 |
R-free | 0.24429 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3a8j |
RMSD bond length | 0.024 |
RMSD bond angle | 1.971 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.070 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.093 | 0.379 |
Number of reflections | 97181 | |
<I/σ(I)> | 9.78 | 2.86 |
Completeness [%] | 85.1 | |
Redundancy | 3.1 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 288 | 16% PEG8000, 0.04M KH2PO4, 20% Glycerol, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 288K |