3B69
T cruzi Trans-sialidase complex with benzoylated NANA derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 110 |
Detector technology | IMAGE PLATE |
Collection date | 2007-05-08 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.430, 129.200, 54.440 |
Unit cell angles | 90.00, 107.53, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.670 |
R-factor | 0.147 |
Rwork | 0.147 |
R-free | 0.18300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ah2 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.712 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 64.599 | 20.840 | 1.760 |
High resolution limit [Å] | 1.670 | 5.270 | 1.670 |
Rmerge | 0.031 | 0.020 | 0.245 |
Total number of observations | 5041 | 19387 | |
Number of reflections | 76475 | ||
<I/σ(I)> | 16.8 | 33.4 | 3.1 |
Completeness [%] | 91.8 | 83.3 | 74.6 |
Redundancy | 2.1 | 2.2 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 10% PEG4000, 5% isopropanol, 0.1M HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K |