5JI6
Potent, Reversible MetAP2 Inhibitors via FBDD
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-19 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.9765 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 88.962, 100.100, 99.469 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.150 |
R-factor | 0.1844 |
Rwork | 0.182 |
R-free | 0.22970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.178 |
Data reduction software | XFIT |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.7.0025) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.190 |
High resolution limit [Å] | 2.150 | 5.830 | 2.150 |
Rmerge | 0.076 | 0.028 | 0.916 |
Total number of observations | 135595 | ||
Number of reflections | 24715 | ||
<I/σ(I)> | 8.1 | ||
Completeness [%] | 99.8 | 98.6 | 98.9 |
Redundancy | 5.5 | 5.2 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293 | 24.% PEG MME 2000, 0.05M MES pH 5.9, 0.0175M Ammonium Sulfate |