2P4D
Structure-assisted discovery of Variola major H1 phosphatase inhibitors
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-02-05 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9792, 0.97925, 0.97939 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 101.441, 101.441, 95.101 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.800 |
| R-factor | 0.179 |
| Rwork | 0.178 |
| R-free | 0.19500 |
| Structure solution method | MAD |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.618 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHARP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.100 | 0.390 |
| Number of reflections | 22420 | |
| <I/σ(I)> | 12.9 | 5 |
| Completeness [%] | 88.1 | |
| Redundancy | 7.5 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 290 | 26% PEG MME 2000, 1.5 M KF, 3 mM Na3VO4, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 290K |
