5JFR
Potent, Reversible MetAP2 Inhibitors via Fragment Based Drug Discovery
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-19 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9765 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 89.644, 100.816, 99.445 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.600 |
R-factor | 0.1376 |
Rwork | 0.136 |
R-free | 0.17140 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.211 |
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 | 1.630 |
High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
Rmerge | 0.060 | 0.024 | 0.820 |
Total number of observations | 430107 | ||
Number of reflections | 59409 | ||
<I/σ(I)> | 11.2 | ||
Completeness [%] | 99.9 | 99.2 | 99.8 |
Redundancy | 7.2 | 7.1 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 40% MPD, 0.1M Hepes pH 7.0 |