5TOL
CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-03-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 101.490, 101.490, 171.237 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.650 - 2.510 |
R-factor | 0.2037 |
Rwork | 0.201 |
R-free | 0.25690 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.417 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.650 | 2.640 |
High resolution limit [Å] | 2.510 | 2.510 |
Number of reflections | 18647 | |
<I/σ(I)> | 25.7 | 5.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 18.3 | 19 |
CC(1/2) | 0.964 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.4 | 298 |