3KXO
An orally active inhibitor bound at the active site of HPGDS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-03 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.799, 78.364, 52.455 |
| Unit cell angles | 90.00, 91.61, 90.00 |
Refinement procedure
| Resolution | 19.720 - 2.100 |
| R-factor | 0.16645 |
| Rwork | 0.164 |
| R-free | 0.22166 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.057 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 22810 | |
| <I/σ(I)> | 18.1 | 4.85 |
| Completeness [%] | 98.8 | 99.3 |
| Redundancy | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 100mM Tris, pH 8.5, 5mM glutathione, 28-34% PEG 3350, 20-200mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
